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

C20H18ClF3N4O2 — CID 70960798

IUPAC5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CCC1(O)c1ccc(C(=O)NCC(F)(F)F)nc1
InChIInChI=1S/C20H18ClF3N4O2/c1-12-19(30,6-7-28(12)15-4-2-13(9-25)16(21)8-15)14-3-5-17(26-10-14)18(29)27-11-20(22,23)24/h2-5,8,10,12,30H,6-7,11H2,1H3,(H,27,29)/t12-,19?/m0/s1
InChIKeyJKKDWTWSXKYQBY-HSLMYDHPSA-N
MW438.84 g/mol
LogP3.39
Rot. Bonds4

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

5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 70960798) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID70960798
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CCC1(O)c1ccc(C(=O)NCC(F)(F)F)nc1
InChIInChI=1S/C20H18ClF3N4O2/c1-12-19(30,6-7-28(12)15-4-2-13(9-25)16(21)8-15)14-3-5-17(26-10-14)18(29)27-11-20(22,23)24/h2-5,8,10,12,30H,6-7,11H2,1H3,(H,27,29)/t12-,19?/m0/s1
InChIKeyJKKDWTWSXKYQBY-HSLMYDHPSA-N
XLogP3.39
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 70960798) is 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CCC1(O)c1ccc(C(=O)NCC(F)(F)F)nc1.
What is the InChIKey of 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is JKKDWTWSXKYQBY-HSLMYDHPSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-12-19(30,6-7-28(12)15-4-2-13(9-25)16(21)8-15)14-3-5-17(26-10-14)18(29)27-11-20(22,23)24/h2-5,8,10,12,30H,6-7,11H2,1H3,(H,27,29)/t12-,19?/m0/s1.
What are the key properties of 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 438.84 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70960798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).