ISDA: 3O6H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O25

IUPAC Name: 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cccn1)Nc1cc2c(s1)CCCC2

InChI: InChI=1S/C13H15N3OS/c17-12(9-16-7-3-6-14-16)15-13-8-10-4-1-2-5-11(10)18-13/h3,6-8H,1-2,4-5,9H2,(H,15,17)

InChI Key: ZFLQLCASOAJXDJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H22 F3 N5 O2 S

Molecular weight: 429.460

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits	1.7.0	2-[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
SMILES_CANONICAL	CACTVS	3.370	CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
SMILES	CACTVS	3.370	CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
SMILES	OpenEye OEToolkits	1.7.0	CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
InChI	InChI	1.03	InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)
InChIKey	InChI	1.03	MEANENDBNRVQSP-UHFFFAOYSA-N

Chemical Database Mapping