2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

C22H25ClN6O2S — CID 67495342

IUPAC2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCCC5C4)cc3Cl)C2)n1
InChIInChI=1S/C22H25ClN6O2S/c23-20-12-17(28-11-10-27-8-1-2-18(27)14-28)3-4-21(20)32(30,31)19-6-9-29(15-19)22-25-7-5-16(13-24)26-22/h3-5,7,12,18-19H,1-2,6,8-11,14-15H2/t18?,19-/m0/s1
InChIKeyWLCXRSOUPQCAGF-GGYWPGCISA-N
MW473.00 g/mol
LogP2.34
Rot. Bonds4

About 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 67495342) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID67495342
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC Name2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCCC5C4)cc3Cl)C2)n1
InChIInChI=1S/C22H25ClN6O2S/c23-20-12-17(28-11-10-27-8-1-2-18(27)14-28)3-4-21(20)32(30,31)19-6-9-29(15-19)22-25-7-5-16(13-24)26-22/h3-5,7,12,18-19H,1-2,6,8-11,14-15H2/t18?,19-/m0/s1
InChIKeyWLCXRSOUPQCAGF-GGYWPGCISA-N
XLogP2.34
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495345
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine
CID 141328638
2-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929688
6-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 67496826
2-(3-chloro-4-fluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940057
N-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]methanesulfonamide
CID 163354148
2-[3-(fluoromethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 155941665
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]ethanone
CID 79938459
2-(3-methoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107545426
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethylpyrimidin-4-amine
CID 50950844

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 67495342) is 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCCC5C4)cc3Cl)C2)n1.
What is the InChIKey of 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is WLCXRSOUPQCAGF-GGYWPGCISA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c23-20-12-17(28-11-10-27-8-1-2-18(27)14-28)3-4-21(20)32(30,31)19-6-9-29(15-19)22-25-7-5-16(13-24)26-22/h3-5,7,12,18-19H,1-2,6,8-11,14-15H2/t18?,19-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 473.00 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 67495342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).