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

C28H27N7O4S — CID 118206049

IUPAC4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2Nc2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C28H27N7O4S/c1-40(38,39)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)
InChIKeyXVWOZBKANGWFSX-UHFFFAOYSA-N
MW557.64 g/mol
LogP3.22
Rot. Bonds7

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

4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide (PubChem CID 118206049) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide
PubChem CID118206049
Molecular FormulaC28H27N7O4S
Molecular Weight557.64 g/mol
Exact Mass557.18
IUPAC Name4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)C1CCC(NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2Nc2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C28H27N7O4S/c1-40(38,39)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)
InChIKeyXVWOZBKANGWFSX-UHFFFAOYSA-N
XLogP3.22
TPSA172.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide?
The IUPAC name of 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide (CID 118206049) is 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide?
The canonical SMILES for 4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide is CS(=O)(=O)C1CCC(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-methylsulfonylcyclohexyl)pyridine-3-carboxamide?
The InChIKey is XVWOZBKANGWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-40(38,39)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-methylsulfonylcyclohexyl)pyridine-3-carboxamide?
4-(3-carbamoylanilino)-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(4-methylsulfonylcyclohexyl)pyridine-3-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylsulfonylcyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 118206049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).