4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

C23H24ClF3N6O2S — CID 57336067

IUPAC4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H24ClF3N6O2S/c24-18-11-16(32-9-7-31(8-10-32)15-1-2-15)3-4-19(18)36(34,35)17-5-6-33(14-17)22-12-20(23(25,26)27)29-21(13-28)30-22/h3-4,11-12,15,17H,1-2,5-10,14H2/t17-/m0/s1
InChIKeyXLHJNAUYMFOCEV-KRWDZBQOSA-N
MW541.00 g/mol
LogP3.36
Rot. Bonds5

About 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 57336067) has the molecular formula C23H24ClF3N6O2S and a molecular weight of 541.00 g/mol. Its IUPAC name is 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID57336067
Molecular FormulaC23H24ClF3N6O2S
Molecular Weight541.00 g/mol
Exact Mass540.13
IUPAC Name4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H24ClF3N6O2S/c24-18-11-16(32-9-7-31(8-10-32)15-1-2-15)3-4-19(18)36(34,35)17-5-6-33(14-17)22-12-20(23(25,26)27)29-21(13-28)30-22/h3-4,11-12,15,17H,1-2,5-10,14H2/t17-/m0/s1
InChIKeyXLHJNAUYMFOCEV-KRWDZBQOSA-N
XLogP3.36
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 57336067) is 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is XLHJNAUYMFOCEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2S/c24-18-11-16(32-9-7-31(8-10-32)15-1-2-15)3-4-19(18)36(34,35)17-5-6-33(14-17)22-12-20(23(25,26)27)29-21(13-28)30-22/h3-4,11-12,15,17H,1-2,5-10,14H2/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 541.00 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 57336067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).