4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

C24H28ClF3N6O2S — CID 57336064

IUPAC4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C24H28ClF3N6O2S/c1-23(2,3)34-10-8-32(9-11-34)16-4-5-19(18(25)12-16)37(35,36)17-6-7-33(15-17)22-13-20(24(26,27)28)30-21(14-29)31-22/h4-5,12-13,17H,6-11,15H2,1-3H3/t17-/m0/s1
InChIKeyCVFJJOIQBHDVCM-KRWDZBQOSA-N
MW557.04 g/mol
LogP3.99
Rot. Bonds4

About 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 57336064) has the molecular formula C24H28ClF3N6O2S and a molecular weight of 557.04 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID57336064
Molecular FormulaC24H28ClF3N6O2S
Molecular Weight557.04 g/mol
Exact Mass556.16
IUPAC Name4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESCC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C24H28ClF3N6O2S/c1-23(2,3)34-10-8-32(9-11-34)16-4-5-19(18(25)12-16)37(35,36)17-6-7-33(15-17)22-13-20(24(26,27)28)30-21(14-29)31-22/h4-5,12-13,17H,6-11,15H2,1-3H3/t17-/m0/s1
InChIKeyCVFJJOIQBHDVCM-KRWDZBQOSA-N
XLogP3.99
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 57336064) is 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is CVFJJOIQBHDVCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClF3N6O2S/c1-23(2,3)34-10-8-32(9-11-34)16-4-5-19(18(25)12-16)37(35,36)17-6-7-33(15-17)22-13-20(24(26,27)28)30-21(14-29)31-22/h4-5,12-13,17H,6-11,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 557.04 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 57336064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).