1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C33H31FN6 — CID 145252802

About 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 145252802) has the molecular formula C33H31FN6 and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 145252802
• Molecular Formula: C33H31FN6
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: Cc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C33H31FN6/c1-20-8-24(11-26(34)9-20)29-18-37-19-32-27(29)13-31(38-32)33-28-12-23(6-7-30(28)39-40-33)25-10-22(16-36-17-25)15-35-14-21-4-2-3-5-21/h6-13,16-19,21,35,38H,2-5,14-15H2,1H3,(H,39,40)
• InChIKey: VJXNJWTUIPTEQI-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 145252802) is 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

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

The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is Cc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is VJXNJWTUIPTEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6/c1-20-8-24(11-26(34)9-20)29-18-37-19-32-27(29)13-31(38-32)33-28-12-23(6-7-30(28)39-40-33)25-10-22(16-36-17-25)15-35-14-21-4-2-3-5-21/h6-13,16-19,21,35,38H,2-5,14-15H2,1H3,(H,39,40).

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

1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 530.65 g/mol, XLogP of 7.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 145252802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).