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

C19H19ClN4O2 — CID 70960701

IUPAC5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIInChI=1S/C19H19ClN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1
InChIKeyZZRUBPUOTYXWMT-BUXKBTBVSA-N
MW370.84 g/mol
LogP2.45
Rot. Bonds3

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

5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 70960701) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID70960701
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIInChI=1S/C19H19ClN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1
InChIKeyZZRUBPUOTYXWMT-BUXKBTBVSA-N
XLogP2.45
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.45
H-Bond Donors ≤ 52
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-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide (CID 70960701) is 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1.
What is the InChIKey of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is ZZRUBPUOTYXWMT-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1.
What are the key properties of 5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide?
5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 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-methylpyridine-2-carboxamide is sourced from PubChem (CID 70960701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).