2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine

C36H33F2N9 — CID 11643074

About 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine

2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine (PubChem CID 11643074) has the molecular formula C36H33F2N9 and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
• PubChem CID: 11643074
• Molecular Formula: C36H33F2N9
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.28
• IUPAC Name: 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
• SMILES: FC1(F)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C1
• InChI: InChI=1S/C36H33F2N9/c37-36(38)15-19-47(23-36)35-40-21-28-20-29(25-6-2-1-3-7-25)31(41-32(28)43-35)26-11-9-24(10-12-26)22-46-17-13-27(14-18-46)33-42-34(45-44-33)30-8-4-5-16-39-30/h1-12,16,20-21,27H,13-15,17-19,22-23H2,(H,42,44,45)
• InChIKey: PXLDHSKDCUXBTE-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine?

The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine (CID 11643074) is 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine.

What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine?

The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine is FC1(F)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)C1.

What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine?

The InChIKey is PXLDHSKDCUXBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N9/c37-36(38)15-19-47(23-36)35-40-21-28-20-29(25-6-2-1-3-7-25)31(41-32(28)43-35)26-11-9-24(10-12-26)22-46-17-13-27(14-18-46)33-42-34(45-44-33)30-8-4-5-16-39-30/h1-12,16,20-21,27H,13-15,17-19,22-23H2,(H,42,44,45).

What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine?

2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine has a molecular weight of 629.72 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 11643074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).