4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide

C28H27N7O2S — CID 146561014

IUPAC4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide
SMILESCSC1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2Nc2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C28H27N7O2S/c1-38-22-7-5-20(6-8-22)34-28(37)23-16-31-25(35-10-9-19-11-17(14-29)15-32-27(19)35)13-24(23)33-21-4-2-3-18(12-21)26(30)36/h2-4,9-13,15-16,20,22H,5-8H2,1H3,(H2,30,36)(H,31,33)(H,34,37)
InChIKeyVYGIHCOFDRKWOV-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.54
Rot. Bonds7

About 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide

4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide (PubChem CID 146561014) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide
PubChem CID146561014
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide
SMILESCSC1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2Nc2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C28H27N7O2S/c1-38-22-7-5-20(6-8-22)34-28(37)23-16-31-25(35-10-9-19-11-17(14-29)15-32-27(19)35)13-24(23)33-21-4-2-3-18(12-21)26(30)36/h2-4,9-13,15-16,20,22H,5-8H2,1H3,(H2,30,36)(H,31,33)(H,34,37)
InChIKeyVYGIHCOFDRKWOV-UHFFFAOYSA-N
XLogP4.54
TPSA138.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopropylamino)-N-[4-(2-oxopropyl)cyclohexyl]pyridine-3-carboxamide
CID 157278074
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-hydroxy-4-methylcyclohexyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206058
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-(methylcarbamoyl)cyclohexyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 118206095
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)-N-(4-pyridin-4-ylcyclohex-3-en-1-yl)pyridine-3-carboxamide
CID 118206545
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 118206233
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylmethylamino)pyridine-3-carboxamide
CID 118206768
4-amino-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 144881731
N-cyclohexyl-6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;formaldehyde
CID 164567946
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2S)-2-fluoro-3-hydroxybutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 118206363
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 118206192
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]amino]pyridine-3-carboxamide
CID 118206612
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-morpholin-4-ylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 157358844

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide (CID 146561014) is 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide is CSC1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2Nc2cccc(C(N)=O)c2)CC1.
What is the InChIKey of 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide?
The InChIKey is VYGIHCOFDRKWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-38-22-7-5-20(6-8-22)34-28(37)23-16-31-25(35-10-9-19-11-17(14-29)15-32-27(19)35)13-24(23)33-21-4-2-3-18(12-21)26(30)36/h2-4,9-13,15-16,20,22H,5-8H2,1H3,(H2,30,36)(H,31,33)(H,34,37).
What are the key properties of 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide?
4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfanylcyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 146561014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).