1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C31H27F2N7 — CID 137135152

About 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137135152) has the molecular formula C31H27F2N7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 137135152
• Molecular Formula: C31H27F2N7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: Fc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)c(F)c45)[nH]c23)cc1
• InChI: InChI=1S/C31H27F2N7/c32-22-7-5-20(6-8-22)24-11-12-36-30-28(24)37-31(38-30)29-26-25(39-40-29)10-9-23(27(26)33)21-13-19(16-35-17-21)15-34-14-18-3-1-2-4-18/h5-13,16-18,34H,1-4,14-15H2,(H,39,40)(H,36,37,38)
• InChIKey: JJNZKEHTVORGTN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 137135152) is 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is Fc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)c(F)c45)[nH]c23)cc1.

What is the InChIKey of 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is JJNZKEHTVORGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7/c32-22-7-5-20(6-8-22)24-11-12-36-30-28(24)37-31(38-30)29-26-25(39-40-29)10-9-23(27(26)33)21-13-19(16-35-17-21)15-34-14-18-3-1-2-4-18/h5-13,16-18,34H,1-4,14-15H2,(H,39,40)(H,36,37,38).

What are the key properties of 1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 535.60 g/mol, XLogP of 6.79, 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-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137135152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).