(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C28H26F3N5OS — CID 130437291

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

(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 130437291) has the molecular formula C28H26F3N5OS and a molecular weight of 537.61 g/mol. Its IUPAC name is (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• PubChem CID: 130437291
• Molecular Formula: C28H26F3N5OS
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.18
• IUPAC Name: (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
• SMILES: Cc1nc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N(C)CC[C@H]3C)c2)cs1
• InChI: InChI=1S/C28H26F3N5OS/c1-17-12-13-35(3)25-11-10-23(19-6-4-8-21(14-19)28(29,30)31)34-26(25)36(17)27(37)33-22-9-5-7-20(15-22)24-16-38-18(2)32-24/h4-11,14-17H,12-13H2,1-3H3,(H,33,37)/t17-/m1/s1
• InChIKey: QYBYLLGIBQLTBW-QGZVFWFLSA-N
• XLogP: 7.47
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 130437291) is (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

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

The canonical SMILES for (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is Cc1nc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N(C)CC[C@H]3C)c2)cs1.

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

The InChIKey is QYBYLLGIBQLTBW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26F3N5OS/c1-17-12-13-35(3)25-11-10-23(19-6-4-8-21(14-19)28(29,30)31)34-26(25)36(17)27(37)33-22-9-5-7-20(15-22)24-16-38-18(2)32-24/h4-11,14-17H,12-13H2,1-3H3,(H,33,37)/t17-/m1/s1.

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

(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 130437291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).