4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

C23H22ClF3N6O2S — CID 57336065

IUPAC4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5C=CC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H22ClF3N6O2S/c24-18-10-15(32-9-8-31-6-1-2-16(31)13-32)3-4-19(18)36(34,35)17-5-7-33(14-17)22-11-20(23(25,26)27)29-21(12-28)30-22/h1,3-4,6,10-11,16-17H,2,5,7-9,13-14H2/t16-,17-/m0/s1
InChIKeyULHPLZUFLMEFTD-IRXDYDNUSA-N
MW538.98 g/mol
LogP3.48
Rot. Bonds4

About 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 57336065) has the molecular formula C23H22ClF3N6O2S and a molecular weight of 538.98 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID57336065
Molecular FormulaC23H22ClF3N6O2S
Molecular Weight538.98 g/mol
Exact Mass538.12
IUPAC Name4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5C=CC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H22ClF3N6O2S/c24-18-10-15(32-9-8-31-6-1-2-16(31)13-32)3-4-19(18)36(34,35)17-5-7-33(14-17)22-11-20(23(25,26)27)29-21(12-28)30-22/h1,3-4,6,10-11,16-17H,2,5,7-9,13-14H2/t16-,17-/m0/s1
InChIKeyULHPLZUFLMEFTD-IRXDYDNUSA-N
XLogP3.48
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.98
LogP ≤ 53.48
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-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 57336065) is 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5C=CC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is ULHPLZUFLMEFTD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2S/c24-18-10-15(32-9-8-31-6-1-2-16(31)13-32)3-4-19(18)36(34,35)17-5-7-33(14-17)22-11-20(23(25,26)27)29-21(12-28)30-22/h1,3-4,6,10-11,16-17H,2,5,7-9,13-14H2/t16-,17-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[(3S)-3-[4-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 538.98 g/mol, XLogP of 3.48, 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-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 57336065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).