4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide

C30H26F3N5O2 — CID 172750300

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 172750300) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 172750300
• Molecular Formula: C30H26F3N5O2
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.20
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N(C)Cc3cccc4ccccc34)c(=O)[nH]c2n1
• InChI: InChI=1S/C30H26F3N5O2/c1-16(20-12-7-13-22(25(20)31)26(32)33)34-27-23-14-24(29(39)37-28(23)36-17(2)35-27)30(40)38(3)15-19-10-6-9-18-8-4-5-11-21(18)19/h4-14,16,26H,15H2,1-3H3,(H2,34,35,36,37,39)/t16-/m1/s1
• InChIKey: KGWGTTOAFYXRQR-MRXNPFEDSA-N
• XLogP: 6.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide (CID 172750300) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N(C)Cc3cccc4ccccc34)c(=O)[nH]c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is KGWGTTOAFYXRQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-16(20-12-7-13-22(25(20)31)26(32)33)34-27-23-14-24(29(39)37-28(23)36-17(2)35-27)30(40)38(3)15-19-10-6-9-18-8-4-5-11-21(18)19/h4-14,16,26H,15H2,1-3H3,(H2,34,35,36,37,39)/t16-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 172750300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).