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

C31H31F2N5O4S — CID 123473368

About 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

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 (PubChem CID 123473368) has the molecular formula C31H31F2N5O4S and a molecular weight of 607.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123473368
• Molecular Formula: C31H31F2N5O4S
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.21
• IUPAC Name: 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
• SMILES: CCOC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)c(S(=O)(=O)c4ccc(C)cc4)c23)c(C#N)cc1F)C1(C)CCCC1
• InChI: InChI=1S/C31H31F2N5O4S/c1-4-42-25(39)14-24(31(3)11-5-6-12-31)37-29-22(32)13-19(15-34)27(38-29)21-16-35-30-26(21)28(23(33)17-36-30)43(40,41)20-9-7-18(2)8-10-20/h7-10,13,16-17,24H,4-6,11-12,14H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: GDIWUWMUKCEXBB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)c(S(=O)(=O)c4ccc(C)cc4)c23)c(C#N)cc1F)C1(C)CCCC1.

What is the InChIKey of 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?

The InChIKey is GDIWUWMUKCEXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4S/c1-4-42-25(39)14-24(31(3)11-5-6-12-31)37-29-22(32)13-19(15-34)27(38-29)21-16-35-30-26(21)28(23(33)17-36-30)43(40,41)20-9-7-18(2)8-10-20/h7-10,13,16-17,24H,4-6,11-12,14H2,1-3H3,(H,35,36)(H,37,38).

What are the key properties of 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?

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 has a molecular weight of 607.68 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123473368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).