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

C21H22ClF3N6O2S — CID 57336063

IUPAC4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C21H22ClF3N6O2S/c1-29-6-8-30(9-7-29)14-2-3-17(16(22)10-14)34(32,33)15-4-5-31(13-15)20-11-18(21(23,24)25)27-19(12-26)28-20/h2-3,10-11,15H,4-9,13H2,1H3/t15-/m0/s1
InChIKeyKBKSCPSJQPIPQL-HNNXBMFYSA-N
MW514.96 g/mol
LogP2.82
Rot. Bonds4

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

4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 57336063) has the molecular formula C21H22ClF3N6O2S and a molecular weight of 514.96 g/mol. Its IUPAC name is 4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID57336063
Molecular FormulaC21H22ClF3N6O2S
Molecular Weight514.96 g/mol
Exact Mass514.12
IUPAC Name4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C21H22ClF3N6O2S/c1-29-6-8-30(9-7-29)14-2-3-17(16(22)10-14)34(32,33)15-4-5-31(13-15)20-11-18(21(23,24)25)27-19(12-26)28-20/h2-3,10-11,15H,4-9,13H2,1H3/t15-/m0/s1
InChIKeyKBKSCPSJQPIPQL-HNNXBMFYSA-N
XLogP2.82
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 52.82
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-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 57336063) is 4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is CN1CCN(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-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is KBKSCPSJQPIPQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2S/c1-29-6-8-30(9-7-29)14-2-3-17(16(22)10-14)34(32,33)15-4-5-31(13-15)20-11-18(21(23,24)25)27-19(12-26)28-20/h2-3,10-11,15H,4-9,13H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 514.96 g/mol, XLogP of 2.82, 4 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-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 57336063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).