methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C27H25ClFN7O5S2 — CID 137371709

About methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137371709) has the molecular formula C27H25ClFN7O5S2 and a molecular weight of 646.13 g/mol. Its IUPAC name is methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137371709
• Molecular Formula: C27H25ClFN7O5S2
• Molecular Weight: 646.13 g/mol
• Exact Mass: 645.10
• IUPAC Name: methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(Cc4ncco4)c3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
• InChI: InChI=1S/C27H25ClFN7O5S2/c1-40-27(37)21-23(33-25(26-31-8-12-42-26)34-24(21)18-3-2-4-19(29)22(18)28)16-5-9-36(10-6-16)43(38,39)17-13-32-35(14-17)15-20-30-7-11-41-20/h2-4,7-8,11-14,16,24H,5-6,9-10,15H2,1H3,(H,33,34)
• InChIKey: PLFSQVGWABQLGZ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 144.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.13
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137371709) is methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(Cc4ncco4)c3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.

What is the InChIKey of methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is PLFSQVGWABQLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O5S2/c1-40-27(37)21-23(33-25(26-31-8-12-42-26)34-24(21)18-3-2-4-19(29)22(18)28)16-5-9-36(10-6-16)43(38,39)17-13-32-35(14-17)15-20-30-7-11-41-20/h2-4,7-8,11-14,16,24H,5-6,9-10,15H2,1H3,(H,33,34).

What are the key properties of methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 646.13 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137371709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).