N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide

C35H35FN6O4 — CID 159253885

About N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide

N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 159253885) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 159253885
• Molecular Formula: C35H35FN6O4
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.27
• IUPAC Name: N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CCN(C)C(C)=O)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C35H35FN6O4/c1-23(43)40(2)17-18-41(3)34(45)27-11-15-31(32(21-27)46-4)37-35-38-33-16-12-28(22-42(33)39-35)26-9-5-24(6-10-26)19-30(44)20-25-7-13-29(36)14-8-25/h5-16,21-22H,17-20H2,1-4H3,(H,37,39)
• InChIKey: KVQJWPRXIRVNEF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The IUPAC name of N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 159253885) is N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CCN(C)C(C)=O)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The InChIKey is KVQJWPRXIRVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-23(43)40(2)17-18-41(3)34(45)27-11-15-31(32(21-27)46-4)37-35-38-33-16-12-28(22-42(33)39-35)26-9-5-24(6-10-26)19-30(44)20-25-7-13-29(36)14-8-25/h5-16,21-22H,17-20H2,1-4H3,(H,37,39).

What are the key properties of N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?

N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 622.70 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 159253885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).