4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C23H20F3N5O3S — CID 58182531

About 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182531) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182531
• Molecular Formula: C23H20F3N5O3S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.12
• IUPAC Name: 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ncc(CC(=O)c2cnc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)s2)cc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N5O3S/c1-11(5-17(33)20-14-3-4-19(34)31-21(14)30-10-29-20)22-28-9-18(35-22)16(32)7-13-6-15(23(24,25)26)12(2)27-8-13/h6,8-11H,3-5,7H2,1-2H3,(H,29,30,31,34)/t11-/m0/s1
• InChIKey: RKCNWEXZNUQGEI-NSHDSACASA-N
• XLogP: 4.34
• TPSA: 114.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182531) is 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is Cc1ncc(CC(=O)c2cnc([C@@H](C)CC(=O)c3ncnc4c3CCC(=O)N4)s2)cc1C(F)(F)F.

What is the InChIKey of 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RKCNWEXZNUQGEI-NSHDSACASA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c1-11(5-17(33)20-14-3-4-19(34)31-21(14)30-10-29-20)22-28-9-18(35-22)16(32)7-13-6-15(23(24,25)26)12(2)27-8-13/h6,8-11H,3-5,7H2,1-2H3,(H,29,30,31,34)/t11-/m0/s1.

What are the key properties of 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 503.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[5-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).