3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile

C19H17ClF2N4O — CID 137436464

IUPAC3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)c(C(F)F)n2CCCO
InChIInChI=1S/C19H17ClF2N4O/c1-10-5-15-12(6-11(10)7-23)16(13-8-25-9-14(24)17(13)20)18(19(21)22)26(15)3-2-4-27/h5-6,8-9,19,27H,2-4,24H2,1H3
InChIKeyWOPFCSFCNWZSEQ-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.44
Rot. Bonds5

About 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile

3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (PubChem CID 137436464) has the molecular formula C19H17ClF2N4O and a molecular weight of 390.82 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
PubChem CID137436464
Molecular FormulaC19H17ClF2N4O
Molecular Weight390.82 g/mol
Exact Mass390.11
IUPAC Name3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)c(C(F)F)n2CCCO
InChIInChI=1S/C19H17ClF2N4O/c1-10-5-15-12(6-11(10)7-23)16(13-8-25-9-14(24)17(13)20)18(19(21)22)26(15)3-2-4-27/h5-6,8-9,19,27H,2-4,24H2,1H3
InChIKeyWOPFCSFCNWZSEQ-UHFFFAOYSA-N
XLogP4.44
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]cyclobutane-1-sulfonamide
CID 137436467
3-(5-amino-4-chloro-3-pyridinyl)-1-[(4E,6Z,8E)-3,8-dimethyldeca-4,6,8-trien-5-yl]-6-methylindole-5-carbonitrile
CID 142502951
3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 134395110
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 154628646
5-amino-4-chloropyridine-3-carbonitrile
CID 99981294
4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]-2-fluorobenzonitrile
CID 89282305
3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
CID 137367728
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
CID 142502970
4-chloro-2-(difluoromethyl)-1-(2,2,2-trifluoroethyl)indole-5-carbonitrile
CID 24985631
1,6-dimethylindazole-5-carbonitrile;ethane
CID 178139886
3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
CID 160733254
5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
CID 142503369

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (CID 137436464) is 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)c(C(F)F)n2CCCO.
What is the InChIKey of 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The InChIKey is WOPFCSFCNWZSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O/c1-10-5-15-12(6-11(10)7-23)16(13-8-25-9-14(24)17(13)20)18(19(21)22)26(15)3-2-4-27/h5-6,8-9,19,27H,2-4,24H2,1H3.
What are the key properties of 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile has a molecular weight of 390.82 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137436464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).