[4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate

C21H17ClF3N7O4S — CID 90370730

About [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate

[4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90370730) has the molecular formula C21H17ClF3N7O4S and a molecular weight of 555.93 g/mol. Its IUPAC name is [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 90370730
• Molecular Formula: C21H17ClF3N7O4S
• Molecular Weight: 555.93 g/mol
• Exact Mass: 555.07
• IUPAC Name: [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
• SMILES: N#Cc1ncc(OC(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1
• InChI: InChI=1S/C21H17ClF3N7O4S/c22-15-7-13(32-6-4-27-12-32)1-2-17(15)37(34,35)14-3-5-31(10-14)19-16(9-28-18(8-26)30-19)36-20(33)29-11-21(23,24)25/h1-2,4,6-7,9,12,14H,3,5,10-11H2,(H,29,33)/t14-/m0/s1
• InChIKey: OQUFBEIZJYSFGQ-AWEZNQCLSA-N
• XLogP: 2.89
• TPSA: 143.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.93
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 90370730) is [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is N#Cc1ncc(OC(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1.

What is the InChIKey of [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is OQUFBEIZJYSFGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17ClF3N7O4S/c22-15-7-13(32-6-4-27-12-32)1-2-17(15)37(34,35)14-3-5-31(10-14)19-16(9-28-18(8-26)30-19)36-20(33)29-11-21(23,24)25/h1-2,4,6-7,9,12,14H,3,5,10-11H2,(H,29,33)/t14-/m0/s1.

What are the key properties of [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?

[4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 555.93 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90370730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).