4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C26H31ClF3N7O3S — CID 57336212

IUPAC4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4C(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C26H31ClF3N7O3S/c1-25(2,3)37-10-8-35(9-11-37)17-4-5-21(20(27)12-17)41(39,40)18-6-7-36(15-18)23-19(14-32-22(13-31)34-23)24(38)33-16-26(28,29)30/h4-5,12,14,18H,6-11,15-16H2,1-3H3,(H,33,38)/t18-/m0/s1
InChIKeyQWXAIQACRDMYIK-SFHVURJKSA-N
MW614.09 g/mol
LogP3.27
Rot. Bonds6

About 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 57336212) has the molecular formula C26H31ClF3N7O3S and a molecular weight of 614.09 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID57336212
Molecular FormulaC26H31ClF3N7O3S
Molecular Weight614.09 g/mol
Exact Mass613.18
IUPAC Name4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4C(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C26H31ClF3N7O3S/c1-25(2,3)37-10-8-35(9-11-37)17-4-5-21(20(27)12-17)41(39,40)18-6-7-36(15-18)23-19(14-32-22(13-31)34-23)24(38)33-16-26(28,29)30/h4-5,12,14,18H,6-11,15-16H2,1-3H3,(H,33,38)/t18-/m0/s1
InChIKeyQWXAIQACRDMYIK-SFHVURJKSA-N
XLogP3.27
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.09
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 57336212) is 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4C(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is QWXAIQACRDMYIK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClF3N7O3S/c1-25(2,3)37-10-8-35(9-11-37)17-4-5-21(20(27)12-17)41(39,40)18-6-7-36(15-18)23-19(14-32-22(13-31)34-23)24(38)33-16-26(28,29)30/h4-5,12,14,18H,6-11,15-16H2,1-3H3,(H,33,38)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 614.09 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 57336212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).