(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C19H17F3N4O2 — CID 155259828

IUPAC(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cc(C#N)ccn2)C1O
InChIInChI=1S/C19H17F3N4O2/c1-26-10-14(12-2-4-13(5-3-12)19(20,21)22)16(18(26)28)17(27)25-15-8-11(9-23)6-7-24-15/h2-8,14,16,18,28H,10H2,1H3,(H,24,25,27)/t14-,16+,18?/m1/s1
InChIKeyJAPTUSHFLOSEBV-HMZVSMPESA-N
MW390.37 g/mol
LogP2.57
Rot. Bonds3

About (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 155259828) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID155259828
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cc(C#N)ccn2)C1O
InChIInChI=1S/C19H17F3N4O2/c1-26-10-14(12-2-4-13(5-3-12)19(20,21)22)16(18(26)28)17(27)25-15-8-11(9-23)6-7-24-15/h2-8,14,16,18,28H,10H2,1H3,(H,24,25,27)/t14-,16+,18?/m1/s1
InChIKeyJAPTUSHFLOSEBV-HMZVSMPESA-N
XLogP2.57
TPSA89.25 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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 155259828) is (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cc(C#N)ccn2)C1O.
What is the InChIKey of (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is JAPTUSHFLOSEBV-HMZVSMPESA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-26-10-14(12-2-4-13(5-3-12)19(20,21)22)16(18(26)28)17(27)25-15-8-11(9-23)6-7-24-15/h2-8,14,16,18,28H,10H2,1H3,(H,24,25,27)/t14-,16+,18?/m1/s1.
What are the key properties of (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4-cyano-2-pyridinyl)-2-hydroxy-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155259828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).