ISDA: 9P74

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CHG

IUPAC Name: 4-{5-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-(4-fluorophenyl)-1H-pyrrol-3-yl}pyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2[nH]c(C3CCNCC3)cc2-c2ccncc2)cc1

InChI: InChI=1S/C20H21N3/c1-2-4-17(5-3-1)20-18(15-6-10-21-11-7-15)14-19(23-20)16-8-12-22-13-9-16/h1-7,10-11,14,16,22-23H,8-9,12-13H2

InChI Key: OTHHAMLKQWVYIE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H24 F N3

Molecular weight: 349.444

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{5-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2-(4-fluorophenyl)-1H-pyrrol-3-yl}pyridine
OpenEye OEToolkits	3.1.0.0	4-[5-[(3~{S},4~{S})-1,3-dimethylpiperidin-4-yl]-2-(4-fluorophenyl)-1~{H}-pyrrol-3-yl]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1CN(C)CCC1c1cc(c2ccncc2)c([NH]1)c1ccc(F)cc1
InChI	InChI	1.06	InChI=1S/C22H24FN3/c1-15-14-26(2)12-9-19(15)21-13-20(16-7-10-24-11-8-16)22(25-21)17-3-5-18(23)6-4-17/h3-8,10-11,13,15,19,25H,9,12,14H2,1-2H3/t15-,19+/m1/s1
InChIKey	InChI	1.06	UDIQYIHUTCZQHW-BEFAXECRSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C)CC[C@@H]1c2[nH]c(c3ccc(F)cc3)c(c2)c4ccncc4
SMILES	CACTVS	3.385	C[CH]1CN(C)CC[CH]1c2[nH]c(c3ccc(F)cc3)c(c2)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(CC[C@@H]1c2cc(c([nH]2)c3ccc(cc3)F)c4ccncc4)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCC1c2cc(c([nH]2)c3ccc(cc3)F)c4ccncc4)C