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

C25H23ClF3N7O3S — CID 138725140

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

methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 138725140) has the molecular formula C25H23ClF3N7O3S and a molecular weight of 594.02 g/mol. Its IUPAC name is methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 138725140
• Molecular Formula: C25H23ClF3N7O3S
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.12
• IUPAC Name: methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COC(=O)NC[C@H]1CCC(=O)N1CC1=C(c2ccn(C(F)F)n2)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/C25H23ClF3N7O3S/c1-39-25(38)31-11-14-3-5-19(37)35(14)12-18-20(17-6-8-36(34-17)24(28)29)21(15-4-2-13(27)10-16(15)26)33-22(32-18)23-30-7-9-40-23/h2,4,6-10,14,21,24H,3,5,11-12H2,1H3,(H,31,38)(H,32,33)/t14-,21+/m1/s1
• InChIKey: NRAJFBCDODMLFS-SZNDQCEHSA-N
• XLogP: 4.38
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 138725140) is methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate.

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

The canonical SMILES for methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate is COC(=O)NC[C@H]1CCC(=O)N1CC1=C(c2ccn(C(F)F)n2)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.

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

The InChIKey is NRAJFBCDODMLFS-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H23ClF3N7O3S/c1-39-25(38)31-11-14-3-5-19(37)35(14)12-18-20(17-6-8-36(34-17)24(28)29)21(15-4-2-13(27)10-16(15)26)33-22(32-18)23-30-7-9-40-23/h2,4,6-10,14,21,24H,3,5,11-12H2,1H3,(H,31,38)(H,32,33)/t14-,21+/m1/s1.

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

methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 594.02 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(2R)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 138725140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).