1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

C31H28FN7 — CID 137489170

About 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137489170) has the molecular formula C31H28FN7 and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 137489170
• Molecular Formula: C31H28FN7
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)cc23)c1
• InChI: InChI=1S/C31H28FN7/c32-23-7-3-6-21(13-23)24-10-11-35-31-25(24)14-28(37-31)30-29-27(38-39-30)9-8-26(36-29)22-12-20(17-34-18-22)16-33-15-19-4-1-2-5-19/h3,6-14,17-19,33H,1-2,4-5,15-16H2,(H,35,37)(H,38,39)
• InChIKey: LDOCXZWZLHRHGK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine (CID 137489170) is 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine.

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

The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)cc23)c1.

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

The InChIKey is LDOCXZWZLHRHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7/c32-23-7-3-6-21(13-23)24-10-11-35-31-25(24)14-28(37-31)30-29-27(38-39-30)9-8-26(36-29)22-12-20(17-34-18-22)16-33-15-19-4-1-2-5-19/h3,6-14,17-19,33H,1-2,4-5,15-16H2,(H,35,37)(H,38,39).

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

1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 517.61 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137489170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).