[1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate

C24H24ClF3N5O6PS — CID 159468275

About [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate

[1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate (PubChem CID 159468275) has the molecular formula C24H24ClF3N5O6PS and a molecular weight of 633.97 g/mol. Its IUPAC name is [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate
• PubChem CID: 159468275
• Molecular Formula: C24H24ClF3N5O6PS
• Molecular Weight: 633.97 g/mol
• Exact Mass: 633.08
• IUPAC Name: [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate
• SMILES: C[C@@H](CC(=O)c1cc(N2CCC(OP(=O)(O)O)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C24H24ClF3N5O6PS/c1-13(23-30-11-21(41-23)20(35)8-14-7-16(24(26,27)28)17(25)10-29-14)6-19(34)18-9-22(32-12-31-18)33-4-2-15(3-5-33)39-40(36,37)38/h7,9-13,15H,2-6,8H2,1H3,(H2,36,37,38)/t13-/m0/s1
• InChIKey: SPUBPIVTXADSFN-ZDUSSCGKSA-N
• XLogP: 4.88
• TPSA: 155.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.97
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

The IUPAC name of [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate (CID 159468275) is [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate.

What is the SMILES notation for [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

The canonical SMILES for [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate is C[C@@H](CC(=O)c1cc(N2CCC(OP(=O)(O)O)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

The InChIKey is SPUBPIVTXADSFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24ClF3N5O6PS/c1-13(23-30-11-21(41-23)20(35)8-14-7-16(24(26,27)28)17(25)10-29-14)6-19(34)18-9-22(32-12-31-18)33-4-2-15(3-5-33)39-40(36,37)38/h7,9-13,15H,2-6,8H2,1H3,(H2,36,37,38)/t13-/m0/s1.

What are the key properties of [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

[1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate has a molecular weight of 633.97 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate is sourced from PubChem (CID 159468275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).