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

C22H17ClF3N5O3S — CID 58182603

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

4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182603) has the molecular formula C22H17ClF3N5O3S and a molecular weight of 523.92 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182603
• Molecular Formula: C22H17ClF3N5O3S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.07
• IUPAC Name: 4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H17ClF3N5O3S/c1-10(4-16(33)19-12-2-3-18(34)31-20(12)30-9-29-19)21-28-8-17(35-21)15(32)6-11-5-13(22(24,25)26)14(23)7-27-11/h5,7-10H,2-4,6H2,1H3,(H,29,30,31,34)/t10-/m0/s1
• InChIKey: KTVUCLMBDAEBQO-JTQLQIEISA-N
• XLogP: 4.69
• 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	523.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182603) is 4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-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-[5-chloro-4-(trifluoromethyl)-2-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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is KTVUCLMBDAEBQO-JTQLQIEISA-N. The full InChI is InChI=1S/C22H17ClF3N5O3S/c1-10(4-16(33)19-12-2-3-18(34)31-20(12)30-9-29-19)21-28-8-17(35-21)15(32)6-11-5-13(22(24,25)26)14(23)7-27-11/h5,7-10H,2-4,6H2,1H3,(H,29,30,31,34)/t10-/m0/s1.

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

4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 523.92 g/mol, XLogP of 4.69, 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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).