4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C25H27ClF3N7O3S — CID 57333985

IUPAC4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)n1
InChIInChI=1S/C25H27ClF3N7O3S/c26-20-11-17(35-9-7-34(8-10-35)16-1-2-16)3-4-21(20)40(38,39)18-5-6-36(14-18)23-19(13-31-22(12-30)33-23)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
InChIKeyZWEOYRVBXPRTAZ-SFHVURJKSA-N
MW598.05 g/mol
LogP2.63
Rot. Bonds7

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

4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 57333985) has the molecular formula C25H27ClF3N7O3S and a molecular weight of 598.05 g/mol. Its IUPAC name is 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID57333985
Molecular FormulaC25H27ClF3N7O3S
Molecular Weight598.05 g/mol
Exact Mass597.15
IUPAC Name4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)n1
InChIInChI=1S/C25H27ClF3N7O3S/c26-20-11-17(35-9-7-34(8-10-35)16-1-2-16)3-4-21(20)40(38,39)18-5-6-36(14-18)23-19(13-31-22(12-30)33-23)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
InChIKeyZWEOYRVBXPRTAZ-SFHVURJKSA-N
XLogP2.63
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.05
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 57333985) is 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is N#Cc1ncc(C(=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-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is ZWEOYRVBXPRTAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClF3N7O3S/c26-20-11-17(35-9-7-34(8-10-35)16-1-2-16)3-4-21(20)40(38,39)18-5-6-36(14-18)23-19(13-31-22(12-30)33-23)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-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 598.05 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 57333985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).