ISDA: 15HS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQW

IUPAC Name: N-({3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C14H12N4O/c19-14(16-8-10-4-2-1-3-5-10)12-11-6-7-15-13(11)18-9-17-12/h1-7,9H,8H2,(H,16,19)(H,15,17,18)

InChI Key: WWSFKJOKIZSTLY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 F3 N4 O2

Molecular weight: 364.322

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-({3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[3-[2,2,2-tris(fluoranyl)ethoxymethyl]phenyl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)COCc1cccc(c1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C17H15F3N4O2/c18-17(19,20)9-26-8-12-3-1-2-11(6-12)7-22-16(25)14-13-4-5-21-15(13)24-10-23-14/h1-6,10H,7-9H2,(H,22,25)(H,21,23,24)
InChIKey	InChI	1.06	HCIVLMTYFQXMQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)COCc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES	CACTVS	3.385	FC(F)(F)COCc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)COCC(F)(F)F)CNC(=O)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)COCC(F)(F)F)CNC(=O)c2c3cc[nH]c3ncn2