N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide

C25H26ClF3N4O3S2 — CID 141458014

About N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide

N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide (PubChem CID 141458014) has the molecular formula C25H26ClF3N4O3S2 and a molecular weight of 587.09 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide
• PubChem CID: 141458014
• Molecular Formula: C25H26ClF3N4O3S2
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.11
• IUPAC Name: N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide
• SMILES: CC(C)Cc1cc(-c2nc(-c3ccc(N(CCC4CCNC4=O)S(=O)(=O)C(F)(F)F)cc3Cl)cs2)ccn1
• InChI: InChI=1S/C25H26ClF3N4O3S2/c1-15(2)11-18-12-17(6-8-30-18)24-32-22(14-37-24)20-4-3-19(13-21(20)26)33(38(35,36)25(27,28)29)10-7-16-5-9-31-23(16)34/h3-4,6,8,12-16H,5,7,9-11H2,1-2H3,(H,31,34)
• InChIKey: KHQXFZBTRCHVEY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide?

The IUPAC name of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide (CID 141458014) is N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide.

What is the SMILES notation for N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide?

The canonical SMILES for N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide is CC(C)Cc1cc(-c2nc(-c3ccc(N(CCC4CCNC4=O)S(=O)(=O)C(F)(F)F)cc3Cl)cs2)ccn1.

What is the InChIKey of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide?

The InChIKey is KHQXFZBTRCHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3S2/c1-15(2)11-18-12-17(6-8-30-18)24-32-22(14-37-24)20-4-3-19(13-21(20)26)33(38(35,36)25(27,28)29)10-7-16-5-9-31-23(16)34/h3-4,6,8,12-16H,5,7,9-11H2,1-2H3,(H,31,34).

What are the key properties of N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide?

N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide has a molecular weight of 587.09 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 141458014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).