[4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate

C26H31ClF3N7O4S — CID 90370652

IUPAC[4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4OC(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C26H31ClF3N7O4S/c1-25(2,3)37-10-8-35(9-11-37)17-4-5-21(19(27)12-17)42(39,40)18-6-7-36(15-18)23-20(14-32-22(13-31)34-23)41-24(38)33-16-26(28,29)30/h4-5,12,14,18H,6-11,15-16H2,1-3H3,(H,33,38)/t18-/m0/s1
InChIKeyZFEXKJQATOTASI-SFHVURJKSA-N
MW630.09 g/mol
LogP3.63
Rot. Bonds6

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

[4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90370652) has the molecular formula C26H31ClF3N7O4S and a molecular weight of 630.09 g/mol. Its IUPAC name is [4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90370652
Molecular FormulaC26H31ClF3N7O4S
Molecular Weight630.09 g/mol
Exact Mass629.18
IUPAC Name[4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4OC(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C26H31ClF3N7O4S/c1-25(2,3)37-10-8-35(9-11-37)17-4-5-21(19(27)12-17)42(39,40)18-6-7-36(15-18)23-20(14-32-22(13-31)34-23)41-24(38)33-16-26(28,29)30/h4-5,12,14,18H,6-11,15-16H2,1-3H3,(H,33,38)/t18-/m0/s1
InChIKeyZFEXKJQATOTASI-SFHVURJKSA-N
XLogP3.63
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.09
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 90370652) is [4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4OC(=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-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ZFEXKJQATOTASI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClF3N7O4S/c1-25(2,3)37-10-8-35(9-11-37)17-4-5-21(19(27)12-17)42(39,40)18-6-7-36(15-18)23-20(14-32-22(13-31)34-23)41-24(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-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
[4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 630.09 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90370652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).