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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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).