N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C31H26FN7O2 — CID 137039515

About N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137039515) has the molecular formula C31H26FN7O2 and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137039515
• Molecular Formula: C31H26FN7O2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3n2)c1)C1CCCCC1
• InChI: InChI=1S/C31H26FN7O2/c32-20-10-18(12-22(40)13-20)28-23-14-27(36-25(23)8-9-34-28)30-29-26(38-39-30)7-6-24(37-29)19-11-21(16-33-15-19)35-31(41)17-4-2-1-3-5-17/h6-17,36,40H,1-5H2,(H,35,41)(H,38,39)
• InChIKey: ZYNJFZMLVYHORR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137039515) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3n2)c1)C1CCCCC1.

What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is ZYNJFZMLVYHORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O2/c32-20-10-18(12-22(40)13-20)28-23-14-27(36-25(23)8-9-34-28)30-29-26(38-39-30)7-6-24(37-29)19-11-21(16-33-15-19)35-31(41)17-4-2-1-3-5-17/h6-17,36,40H,1-5H2,(H,35,41)(H,38,39).

What are the key properties of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 547.59 g/mol, XLogP of 6.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137039515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).