5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide

C20H21ClN4O2 — CID 70960796

IUPAC5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C20H21ClN4O2/c1-13-20(27,15-5-7-18(23-12-15)19(26)24(2)3)8-9-25(13)16-6-4-14(11-22)17(21)10-16/h4-7,10,12-13,27H,8-9H2,1-3H3/t13-,20-/m0/s1
InChIKeyGKWGLSVLWXPCQU-RBZFPXEDSA-N
MW384.87 g/mol
LogP2.79
Rot. Bonds3

About 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide

5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 70960796) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID70960796
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C20H21ClN4O2/c1-13-20(27,15-5-7-18(23-12-15)19(26)24(2)3)8-9-25(13)16-6-4-14(11-22)17(21)10-16/h4-7,10,12-13,27H,8-9H2,1-3H3/t13-,20-/m0/s1
InChIKeyGKWGLSVLWXPCQU-RBZFPXEDSA-N
XLogP2.79
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide (CID 70960796) is 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide is C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is GKWGLSVLWXPCQU-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13-20(27,15-5-7-18(23-12-15)19(26)24(2)3)8-9-25(13)16-6-4-14(11-22)17(21)10-16/h4-7,10,12-13,27H,8-9H2,1-3H3/t13-,20-/m0/s1.
What are the key properties of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide?
5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 70960796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).