N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide

C32H31F2N9O — CID 136935915

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 136935915) has the molecular formula C32H31F2N9O and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 136935915
• Molecular Formula: C32H31F2N9O
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.26
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H31F2N9O/c1-4-5-27(44)38-23-12-20(16-35-17-23)18-13-24-29(25(34)14-18)41-42-30(24)32-39-26-6-7-37-28(31(26)40-32)19-10-21(33)15-22(11-19)36-8-9-43(2)3/h6-7,10-17,36H,4-5,8-9H2,1-3H3,(H,38,44)(H,39,40)(H,41,42)
• InChIKey: FCIPOLKVAARUNM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide (CID 136935915) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is FCIPOLKVAARUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N9O/c1-4-5-27(44)38-23-12-20(16-35-17-23)18-13-24-29(25(34)14-18)41-42-30(24)32-39-26-6-7-37-28(31(26)40-32)19-10-21(33)15-22(11-19)36-8-9-43(2)3/h6-7,10-17,36H,4-5,8-9H2,1-3H3,(H,38,44)(H,39,40)(H,41,42).

What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide?

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 595.66 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136935915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).