2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol

C21H19ClF3N5O3S — CID 138724778

About 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol

2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol (PubChem CID 138724778) has the molecular formula C21H19ClF3N5O3S and a molecular weight of 513.93 g/mol. Its IUPAC name is 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol.

Molecular Properties

• Compound Name: 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol
• PubChem CID: 138724778
• Molecular Formula: C21H19ClF3N5O3S
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.08
• IUPAC Name: 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol
• SMILES: OCC(O)(CO)CC1=C(c2ccn(C(F)F)n2)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/C21H19ClF3N5O3S/c22-13-7-11(23)1-2-12(13)17-16(14-3-5-30(29-14)20(24)25)15(8-21(33,9-31)10-32)27-18(28-17)19-26-4-6-34-19/h1-7,17,20,31-33H,8-10H2,(H,27,28)/t17-/m0/s1
• InChIKey: VBSNNQVBEPVQSM-KRWDZBQOSA-N
• XLogP: 3.14
• TPSA: 115.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol?

The IUPAC name of 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol (CID 138724778) is 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol.

What is the SMILES notation for 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol?

The canonical SMILES for 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol is OCC(O)(CO)CC1=C(c2ccn(C(F)F)n2)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.

What is the InChIKey of 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol?

The InChIKey is VBSNNQVBEPVQSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S/c22-13-7-11(23)1-2-12(13)17-16(14-3-5-30(29-14)20(24)25)15(8-21(33,9-31)10-32)27-18(28-17)19-26-4-6-34-19/h1-7,17,20,31-33H,8-10H2,(H,27,28)/t17-/m0/s1.

What are the key properties of 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol?

2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol has a molecular weight of 513.93 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propane-1,2,3-triol is sourced from PubChem (CID 138724778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).