N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H24F5N5O — CID 157436166

About N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 157436166) has the molecular formula C22H24F5N5O and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 157436166
• Molecular Formula: C22H24F5N5O
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: C[C@H](Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1)CC2)C(F)(F)F
• InChI: InChI=1S/C22H24F5N5O/c1-12(22(25,26)27)6-20-29-8-14-4-5-32(11-19(14)30-20)21(33)31-18-10-28-9-15(18)13-2-3-16(23)17(24)7-13/h2-3,7-8,12,15,18,28H,4-6,9-11H2,1H3,(H,31,33)/t12-,15+,18-/m1/s1
• InChIKey: BRCXFQQUNKZPDQ-HNJNHCNJSA-N
• XLogP: 3.32
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 157436166) is N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@H](Cc1ncc2c(n1)CN(C(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1)CC2)C(F)(F)F.

What is the InChIKey of N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is BRCXFQQUNKZPDQ-HNJNHCNJSA-N. The full InChI is InChI=1S/C22H24F5N5O/c1-12(22(25,26)27)6-20-29-8-14-4-5-32(11-19(14)30-20)21(33)31-18-10-28-9-15(18)13-2-3-16(23)17(24)7-13/h2-3,7-8,12,15,18,28H,4-6,9-11H2,1H3,(H,31,33)/t12-,15+,18-/m1/s1.

What are the key properties of N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 157436166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).