3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide

C23H22F3N5O — CID 118882902

IUPAC3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide
SMILESCC1(C(CC(N)=O)Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(C#N)cc2F)CCCC1
InChIInChI=1S/C23H22F3N5O/c1-23(4-2-3-5-23)18(9-19(28)32)30-22-17(26)6-12(10-27)20(31-22)15-11-29-21-14(15)7-13(24)8-16(21)25/h6-8,11,18,29H,2-5,9H2,1H3,(H2,28,32)(H,30,31)
InChIKeyXJVBDPKNXGPDSG-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.76
Rot. Bonds6

About 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide (PubChem CID 118882902) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide
PubChem CID118882902
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide
SMILESCC1(C(CC(N)=O)Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(C#N)cc2F)CCCC1
InChIInChI=1S/C23H22F3N5O/c1-23(4-2-3-5-23)18(9-19(28)32)30-22-17(26)6-12(10-27)20(31-22)15-11-29-21-14(15)7-13(24)8-16(21)25/h6-8,11,18,29H,2-5,9H2,1H3,(H2,28,32)(H,30,31)
InChIKeyXJVBDPKNXGPDSG-UHFFFAOYSA-N
XLogP4.76
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
CID 71251347
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]pyridine-3-carbonitrile
CID 118871790
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile
CID 145012852
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
CID 130303904
ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoate
CID 123473368
N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
CID 145012804
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
CID 71251265
2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
CID 78092586
N-[(1R)-3-[[5-cyano-3-fluoro-6-(7-fluoro-5-methyl-1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 145012966
3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
CID 123219046
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-hydroxyethylamino)pyridine-3-carbonitrile
CID 126733576
2-methylpropyl 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(dimethylamino)-4,4-dimethyl-5-oxopentanoate
CID 145012763

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide?
The IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide (CID 118882902) is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide.
What is the SMILES notation for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide?
The canonical SMILES for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide is CC1(C(CC(N)=O)Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(C#N)cc2F)CCCC1.
What is the InChIKey of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide?
The InChIKey is XJVBDPKNXGPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-23(4-2-3-5-23)18(9-19(28)32)30-22-17(26)6-12(10-27)20(31-22)15-11-29-21-14(15)7-13(24)8-16(21)25/h6-8,11,18,29H,2-5,9H2,1H3,(H2,28,32)(H,30,31).
What are the key properties of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide?
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide has a molecular weight of 441.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanamide is sourced from PubChem (CID 118882902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).