N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C29H31F3N6O2 — CID 130437143

About N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 130437143) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• PubChem CID: 130437143
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• SMILES: CN1CCCN(C(=O)Nc2cccc(C3CCN(CC(N)=O)C3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C29H31F3N6O2/c1-36-12-4-13-38(27-25(36)10-9-24(35-27)20-6-2-7-22(15-20)29(30,31)32)28(40)34-23-8-3-5-19(16-23)21-11-14-37(17-21)18-26(33)39/h2-3,5-10,15-16,21H,4,11-14,17-18H2,1H3,(H2,33,39)(H,34,40)
• InChIKey: HDPAUQWQPVBIJY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 94.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The IUPAC name of N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 130437143) is N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

What is the SMILES notation for N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The canonical SMILES for N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CN1CCCN(C(=O)Nc2cccc(C3CCN(CC(N)=O)C3)c2)c2nc(-c3cccc(C(F)(F)F)c3)ccc21.

What is the InChIKey of N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

The InChIKey is HDPAUQWQPVBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-36-12-4-13-38(27-25(36)10-9-24(35-27)20-6-2-7-22(15-20)29(30,31)32)28(40)34-23-8-3-5-19(16-23)21-11-14-37(17-21)18-26(33)39/h2-3,5-10,15-16,21H,4,11-14,17-18H2,1H3,(H2,33,39)(H,34,40).

What are the key properties of N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?

N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2-amino-2-oxoethyl)pyrrolidin-3-yl]phenyl]-1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 130437143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).