2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H22ClN5O — CID 167516028

IUPAC2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3cccc(Cl)c3)CN2)CC1
InChIInChI=1S/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/t17-,19-/m1/s1
InChIKeyLUHDJLJDTWRZTJ-IEBWSBKVSA-N
MW395.89 g/mol
LogP2.40
Rot. Bonds3

About 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 167516028) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID167516028
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3cccc(Cl)c3)CN2)CC1
InChIInChI=1S/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/t17-,19-/m1/s1
InChIKeyLUHDJLJDTWRZTJ-IEBWSBKVSA-N
XLogP2.40
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ivosidenib
CID 71657455
(2S)-N-(1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CID 89699486
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 89699884
(2S)-2-(2-chlorophenyl)-2-(N-[2-[(2S)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-3,5-difluoroanilino)-N-(3,3-difluorocyclobutyl)acetamide
CID 140267826
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
N-((2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl)-2-methyl-2-(4-(trifluoromethyl)pyridin-2-ylamino)propanamide
CID 45101490
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 89700075
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-(pyridin-2-ylamino)ethylamino]methyl]piperidin-1-yl]methanone
CID 132256715
N-(5-chloro-2-pyridinyl)-2-[4-(2,3-dichlorophenyl)piperidin-1-yl]-2-oxoacetamide
CID 139295435
(2S)-2-(2-chlorophenyl)-2-(N-[2-[(2S)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-3-fluoroanilino)-N-(3,3-difluorocyclobutyl)acetamide
CID 140267835
(2S)-2-(2-chlorophenyl)-2-[[2-[(2S)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)acetamide
CID 145982246
(2S)-N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 68405140

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 167516028) is 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3cccc(Cl)c3)CN2)CC1.
What is the InChIKey of 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is LUHDJLJDTWRZTJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-18-5-1-3-15(11-18)17-12-19(25-14-17)21(28)27-9-7-26(8-10-27)20-16(13-23)4-2-6-24-20/h1-6,11,17,19,25H,7-10,12,14H2/t17-,19-/m1/s1.
What are the key properties of 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 395.89 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,4S)-4-(3-chlorophenyl)pyrrolidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167516028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).