N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C30H22FN7S — CID 137112531

About N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137112531) has the molecular formula C30H22FN7S and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• PubChem CID: 137112531
• Molecular Formula: C30H22FN7S
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
• SMILES: Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)s1
• InChI: InChI=1S/C30H22FN7S/c31-28-9-8-27(39-28)22-16-34-17-26-21(22)11-25(35-26)30-29-24(37-38-30)7-6-23(36-29)20-10-19(14-33-15-20)13-32-12-18-4-2-1-3-5-18/h1-11,14-17,32,35H,12-13H2,(H,37,38)
• InChIKey: VQHVABYPYGYOGI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137112531) is N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

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

The canonical SMILES for N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)s1.

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

The InChIKey is VQHVABYPYGYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7S/c31-28-9-8-27(39-28)22-16-34-17-26-21(22)11-25(35-26)30-29-24(37-38-30)7-6-23(36-29)20-10-19(14-33-15-20)13-32-12-18-4-2-1-3-5-18/h1-11,14-17,32,35H,12-13H2,(H,37,38).

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

N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 531.62 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).