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]propanamide

C31H29F2N9O — CID 136935903

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]propanamide

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]propanamide (PubChem CID 136935903) has the molecular formula C31H29F2N9O and a molecular weight of 581.63 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]propanamide.

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]propanamide
• PubChem CID: 136935903
• Molecular Formula: C31H29F2N9O
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.25
• 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]propanamide
• SMILES: CCC(=O)Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H29F2N9O/c1-4-26(43)37-22-11-19(15-34-16-22)17-12-23-28(24(33)13-17)40-41-29(23)31-38-25-5-6-36-27(30(25)39-31)18-9-20(32)14-21(10-18)35-7-8-42(2)3/h5-6,9-16,35H,4,7-8H2,1-3H3,(H,37,43)(H,38,39)(H,40,41)
• InChIKey: SJBICSUKKKYSJI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	5.83
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]propanamide?

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]propanamide (CID 136935903) 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]propanamide.

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]propanamide?

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]propanamide is CCC(=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]propanamide?

The InChIKey is SJBICSUKKKYSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N9O/c1-4-26(43)37-22-11-19(15-34-16-22)17-12-23-28(24(33)13-17)40-41-29(23)31-38-25-5-6-36-27(30(25)39-31)18-9-20(32)14-21(10-18)35-7-8-42(2)3/h5-6,9-16,35H,4,7-8H2,1-3H3,(H,37,43)(H,38,39)(H,40,41).

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]propanamide?

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]propanamide has a molecular weight of 581.63 g/mol, XLogP of 5.83, 9 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]propanamide is sourced from PubChem (CID 136935903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).