N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C25H19ClF3N3O4S — CID 163767297

About N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 163767297) has the molecular formula C25H19ClF3N3O4S and a molecular weight of 549.96 g/mol. Its IUPAC name is N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 163767297
• Molecular Formula: C25H19ClF3N3O4S
• Molecular Weight: 549.96 g/mol
• Exact Mass: 549.07
• IUPAC Name: N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: O=C1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(F)cc2Cl)C1
• InChI: InChI=1S/C25H19ClF3N3O4S/c26-17-10-14(27)2-3-16(17)21(32-8-5-15(33)12-32)20-11-30-23(37-20)31-22(34)24(6-7-24)13-1-4-18-19(9-13)36-25(28,29)35-18/h1-4,9-11,21H,5-8,12H2,(H,30,31,34)
• InChIKey: MDLDXTHFTDBAAG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 163767297) is N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(F)cc2Cl)C1.

What is the InChIKey of N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is MDLDXTHFTDBAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O4S/c26-17-10-14(27)2-3-16(17)21(32-8-5-15(33)12-32)20-11-30-23(37-20)31-22(34)24(6-7-24)13-1-4-18-19(9-13)36-25(28,29)35-18/h1-4,9-11,21H,5-8,12H2,(H,30,31,34).

What are the key properties of N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 549.96 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chloro-4-fluorophenyl)-(3-oxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163767297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).