[1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid

C24H27F3N7O5PS2 — CID 129091186

IUPAC[1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid
SMILESCCc1cnc(NC(=O)c2cnc([C@@H](C)NC(=O)c3cc(N4CCC(SP(=O)(O)O)CC4)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N7O5PS2/c1-3-14-10-28-19(8-16(14)24(25,26)27)33-22(36)18-11-29-23(41-18)13(2)32-21(35)17-9-20(31-12-30-17)34-6-4-15(5-7-34)42-40(37,38)39/h8-13,15H,3-7H2,1-2H3,(H,32,35)(H,28,33,36)(H2,37,38,39)/t13-/m1/s1
InChIKeyQRDRLFXEAAUUQT-CYBMUJFWSA-N
MW645.63 g/mol
LogP4.45
Rot. Bonds9

About [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid

[1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid (PubChem CID 129091186) has the molecular formula C24H27F3N7O5PS2 and a molecular weight of 645.63 g/mol. Its IUPAC name is [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid
PubChem CID129091186
Molecular FormulaC24H27F3N7O5PS2
Molecular Weight645.63 g/mol
Exact Mass645.12
IUPAC Name[1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid
SMILESCCc1cnc(NC(=O)c2cnc([C@@H](C)NC(=O)c3cc(N4CCC(SP(=O)(O)O)CC4)ncn3)s2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N7O5PS2/c1-3-14-10-28-19(8-16(14)24(25,26)27)33-22(36)18-11-29-23(41-18)13(2)32-21(35)17-9-20(31-12-30-17)34-6-4-15(5-7-34)42-40(37,38)39/h8-13,15H,3-7H2,1-2H3,(H,32,35)(H,28,33,36)(H2,37,38,39)/t13-/m1/s1
InChIKeyQRDRLFXEAAUUQT-CYBMUJFWSA-N
XLogP4.45
TPSA170.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.63
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid?
The IUPAC name of [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid (CID 129091186) is [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid.
What is the SMILES notation for [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid?
The canonical SMILES for [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid is CCc1cnc(NC(=O)c2cnc([C@@H](C)NC(=O)c3cc(N4CCC(SP(=O)(O)O)CC4)ncn3)s2)cc1C(F)(F)F.
What is the InChIKey of [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid?
The InChIKey is QRDRLFXEAAUUQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27F3N7O5PS2/c1-3-14-10-28-19(8-16(14)24(25,26)27)33-22(36)18-11-29-23(41-18)13(2)32-21(35)17-9-20(31-12-30-17)34-6-4-15(5-7-34)42-40(37,38)39/h8-13,15H,3-7H2,1-2H3,(H,32,35)(H,28,33,36)(H2,37,38,39)/t13-/m1/s1.
What are the key properties of [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid?
[1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid has a molecular weight of 645.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[(1R)-1-[5-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]sulfanylphosphonic acid is sourced from PubChem (CID 129091186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).