1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C29H26FN7O — CID 137281334

About 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137281334) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• PubChem CID: 137281334
• Molecular Formula: C29H26FN7O
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)CC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)cc6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C29H26FN7O/c1-16(2)7-28(38)34-20-8-18(11-31-12-20)24-10-22-27(15-33-24)36-37-29(22)25-9-21-23(13-32-14-26(21)35-25)17-3-5-19(30)6-4-17/h3-6,8-16,28,34-35,38H,7H2,1-2H3,(H,36,37)
• InChIKey: ZJCGVNKMKZNJKT-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137281334) is 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)cc6)cncc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The InChIKey is ZJCGVNKMKZNJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-16(2)7-28(38)34-20-8-18(11-31-12-20)24-10-22-27(15-33-24)36-37-29(22)25-9-21-23(13-32-14-26(21)35-25)17-3-5-19(30)6-4-17/h3-6,8-16,28,34-35,38H,7H2,1-2H3,(H,36,37).

What are the key properties of 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 507.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137281334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).