ISDA: 6OD6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M7D

IUPAC Name: N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(C2Cn3cccc3C=N2)c1)c1ccccn1

InChI: InChI=1S/C19H16N4O/c24-19(17-8-1-2-9-20-17)22-15-6-3-5-14(11-15)18-13-23-10-4-7-16(23)12-21-18/h1-12,18H,13H2,(H,22,24)/t18-/m0/s1

InChI Key: IQFGRFRSDDSLDU-SFHVURJKSA-N

Physiochemical Descriptor:

Formula: C21 H17 F N6 O

Molecular weight: 388.398

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(3~{R})-1-azanyl-3-methyl-4~{H}-pyrrolo[1,2-a]pyrazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O
InChI	InChI	1.03	InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
InChIKey	InChI	1.03	FZFJUKOAGOAQFB-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
SMILES	CACTVS	3.385	C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N

Chemical Database Mapping