N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide

C31H28F3N7O2 — CID 53372214

About N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide

N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide (PubChem CID 53372214) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide
• PubChem CID: 53372214
• Molecular Formula: C31H28F3N7O2
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2C1
• InChI: InChI=1S/C31H28F3N7O2/c1-18-5-6-23(38-28(42)19-3-2-4-21(13-19)31(32,33)34)14-27(18)41-12-11-25-20(17-41)15-36-30(40-25)39-24-9-10-26(35-16-24)29(43)37-22-7-8-22/h2-6,9-10,13-16,22H,7-8,11-12,17H2,1H3,(H,37,43)(H,38,42)(H,36,39,40)
• InChIKey: AXVSSJPRDFYPMF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide?

The IUPAC name of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide (CID 53372214) is N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2C1.

What is the InChIKey of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide?

The InChIKey is AXVSSJPRDFYPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-18-5-6-23(38-28(42)19-3-2-4-21(13-19)31(32,33)34)14-27(18)41-12-11-25-20(17-41)15-36-30(40-25)39-24-9-10-26(35-16-24)29(43)37-22-7-8-22/h2-6,9-10,13-16,22H,7-8,11-12,17H2,1H3,(H,37,43)(H,38,42)(H,36,39,40).

What are the key properties of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide?

N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 53372214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).