4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid

C39H32F2N10O4 — CID 142462988

About 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid

4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 142462988) has the molecular formula C39H32F2N10O4 and a molecular weight of 742.75 g/mol. Its IUPAC name is 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 142462988
• Molecular Formula: C39H32F2N10O4
• Molecular Weight: 742.75 g/mol
• Exact Mass: 742.26
• IUPAC Name: 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(c2cn([C@H]3CCC[C@@H]3C(=O)O)c3nc(-c4c[nH]c5ncc(F)cc45)ncc23)CC1n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
• InChI: InChI=1S/C39H32F2N10O4/c40-20-9-24-26(14-45-32(24)43-12-20)34-42-11-19-6-7-50(36(19)48-34)31-8-18(4-5-23(31)39(54)55)29-17-51(30-3-1-2-22(30)38(52)53)37-28(29)16-47-35(49-37)27-15-46-33-25(27)10-21(41)13-44-33/h6-7,9-18,22-23,30-31H,1-5,8H2,(H,43,45)(H,44,46)(H,52,53)(H,54,55)/t18?,22-,23?,30-,31?/m0/s1
• InChIKey: MUIOSIBSQQTRSK-DVGJNSHUSA-N
• XLogP: 7.18
• TPSA: 193.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.75
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid (CID 142462988) is 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2cn([C@H]3CCC[C@@H]3C(=O)O)c3nc(-c4c[nH]c5ncc(F)cc45)ncc23)CC1n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21.

What is the InChIKey of 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

The InChIKey is MUIOSIBSQQTRSK-DVGJNSHUSA-N. The full InChI is InChI=1S/C39H32F2N10O4/c40-20-9-24-26(14-45-32(24)43-12-20)34-42-11-19-6-7-50(36(19)48-34)31-8-18(4-5-23(31)39(54)55)29-17-51(30-3-1-2-22(30)38(52)53)37-28(29)16-47-35(49-37)27-15-46-33-25(27)10-21(41)13-44-33/h6-7,9-18,22-23,30-31H,1-5,8H2,(H,43,45)(H,44,46)(H,52,53)(H,54,55)/t18?,22-,23?,30-,31?/m0/s1.

What are the key properties of 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid?

4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 742.75 g/mol, XLogP of 7.18, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142462988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).