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

C25H27ClF3N7O4S — CID 90370695

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

[4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90370695) has the molecular formula C25H27ClF3N7O4S and a molecular weight of 614.05 g/mol. Its IUPAC name is [4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 90370695
• Molecular Formula: C25H27ClF3N7O4S
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.15
• IUPAC Name: [4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]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(N4CCN(C5CC5)CC4)cc3Cl)C2)n1
• InChI: InChI=1S/C25H27ClF3N7O4S/c26-19-11-17(35-9-7-34(8-10-35)16-1-2-16)3-4-21(19)41(38,39)18-5-6-36(14-18)23-20(13-31-22(12-30)33-23)40-24(37)32-15-25(27,28)29/h3-4,11,13,16,18H,1-2,5-10,14-15H2,(H,32,37)/t18-/m0/s1
• InChIKey: IUGVSQHDBIRXEZ-SFHVURJKSA-N
• XLogP: 2.99
• TPSA: 131.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	2.99
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-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 90370695) is [4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]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-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]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(N4CCN(C5CC5)CC4)cc3Cl)C2)n1.

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

The InChIKey is IUGVSQHDBIRXEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClF3N7O4S/c26-19-11-17(35-9-7-34(8-10-35)16-1-2-16)3-4-21(19)41(38,39)18-5-6-36(14-18)23-20(13-31-22(12-30)33-23)40-24(37)32-15-25(27,28)29/h3-4,11,13,16,18H,1-2,5-10,14-15H2,(H,32,37)/t18-/m0/s1.

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

[4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 614.05 g/mol, XLogP of 2.99, 7 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-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90370695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).