5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C19H17F3N4O2 — CID 70960723

IUPAC5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)c1ccc(C(N)=O)nc1
InChIInChI=1S/C19H17F3N4O2/c1-11-18(28,13-3-5-16(17(24)27)25-10-13)6-7-26(11)14-4-2-12(9-23)15(8-14)19(20,21)22/h2-5,8,10-11,28H,6-7H2,1H3,(H2,24,27)/t11-,18-/m0/s1
InChIKeyGKTUYJYWNWFPPK-VOJFVSQTSA-N
MW390.37 g/mol
LogP2.56
Rot. Bonds3

About 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide

5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 70960723) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID70960723
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)c1ccc(C(N)=O)nc1
InChIInChI=1S/C19H17F3N4O2/c1-11-18(28,13-3-5-16(17(24)27)25-10-13)6-7-26(11)14-4-2-12(9-23)15(8-14)19(20,21)22/h2-5,8,10-11,28H,6-7H2,1H3,(H2,24,27)/t11-,18-/m0/s1
InChIKeyGKTUYJYWNWFPPK-VOJFVSQTSA-N
XLogP2.56
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.56
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-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 70960723) is 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide is C[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)c1ccc(C(N)=O)nc1.
What is the InChIKey of 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is GKTUYJYWNWFPPK-VOJFVSQTSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-11-18(28,13-3-5-16(17(24)27)25-10-13)6-7-26(11)14-4-2-12(9-23)15(8-14)19(20,21)22/h2-5,8,10-11,28H,6-7H2,1H3,(H2,24,27)/t11-,18-/m0/s1.
What are the key properties of 5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
5-[(2S,3R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 2.56, 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-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-2-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 70960723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).