Structural Complex
Chemical ID: A1CSL
IUPAC Name: 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-[4-(piperidin-4-yl)anilino]-1H-pyrazole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccc(-n2cc(Nc3ccc(C4CCNCC4)cc3)cn2)cc1)c1ccccc1
InChI: InChI=1S/C28H29N5O/c34-28(24-4-2-1-3-5-24)30-18-21-6-12-27(13-7-21)33-20-26(19-31-33)32-25-10-8-22(9-11-25)23-14-16-29-17-15-23/h1-13,19-20,23,29,32H,14-18H2,(H,30,34)
InChI Key: OHBUMFQTWKYYOM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H31 F N6 O3
Molecular weight: 542.604
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-[4-(piperidin-4-yl)anilino]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 3.1.0.0 2-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-4-[(4-piperidin-4-ylphenyl)amino]pyrazole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1cc(c(OC)cc1)C(=O)NCc1ccc(cc1)n1ncc(Nc2ccc(cc2)C2CCNCC2)c1C(N)=O
InChI InChI 1.06 InChI=1S/C30H31FN6O3/c1-40-27-11-6-22(31)16-25(27)30(39)34-17-19-2-9-24(10-3-19)37-28(29(32)38)26(18-35-37)36-23-7-4-20(5-8-23)21-12-14-33-15-13-21/h2-11,16,18,21,33,36H,12-15,17H2,1H3,(H2,32,38)(H,34,39)
InChIKey InChI 1.06 GSODIQALPGHYNA-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cc4)C5CCNCC5)c3C(N)=O
SMILES CACTVS 3.385 COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cc4)C5CCNCC5)c3C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COc1ccc(cc1C(=O)NCc2ccc(cc2)n3c(c(cn3)Nc4ccc(cc4)C5CCNCC5)C(=O)N)F
SMILES OpenEye OEToolkits 3.1.0.0 COc1ccc(cc1C(=O)NCc2ccc(cc2)n3c(c(cn3)Nc4ccc(cc4)C5CCNCC5)C(=O)N)F
Chemical Database Mapping
Database Reference ID
PubChem 169753547
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