N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C31H27F4N5O4S — CID 57402420

About N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 57402420) has the molecular formula C31H27F4N5O4S and a molecular weight of 641.65 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 57402420
• Molecular Formula: C31H27F4N5O4S
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.17
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C31H27F4N5O4S/c1-19(29-38-28-24(3-2-12-37-28)30(42)40(29)23-7-4-20(17-36)5-8-23)39(18-21-10-13-45(43,44)14-11-21)27(41)16-22-6-9-25(26(32)15-22)31(33,34)35/h2-9,12,15,19,21H,10-11,13-14,16,18H2,1H3/t19-/m1/s1
• InChIKey: VQFOWZYKVVWMIH-LJQANCHMSA-N
• XLogP: 4.77
• TPSA: 126.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 57402420) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is VQFOWZYKVVWMIH-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27F4N5O4S/c1-19(29-38-28-24(3-2-12-37-28)30(42)40(29)23-7-4-20(17-36)5-8-23)39(18-21-10-13-45(43,44)14-11-21)27(41)16-22-6-9-25(26(32)15-22)31(33,34)35/h2-9,12,15,19,21H,10-11,13-14,16,18H2,1H3/t19-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 641.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 57402420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).