5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide

C23H25FN4O3 — CID 70960789

IUPAC5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)c1ccc(C(=O)NC2CCOCC2)nc1
InChIInChI=1S/C23H25FN4O3/c1-15-23(30,8-9-28(15)19-4-2-16(13-25)20(24)12-19)17-3-5-21(26-14-17)22(29)27-18-6-10-31-11-7-18/h2-5,12,14-15,18,30H,6-11H2,1H3,(H,27,29)/t15-,23-/m0/s1
InChIKeyNZVULBPSCLSLKP-WNSKOXEYSA-N
MW424.48 g/mol
LogP2.49
Rot. Bonds4

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

5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide (PubChem CID 70960789) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide
PubChem CID70960789
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)c1ccc(C(=O)NC2CCOCC2)nc1
InChIInChI=1S/C23H25FN4O3/c1-15-23(30,8-9-28(15)19-4-2-16(13-25)20(24)12-19)17-3-5-21(26-14-17)22(29)27-18-6-10-31-11-7-18/h2-5,12,14-15,18,30H,6-11H2,1H3,(H,27,29)/t15-,23-/m0/s1
InChIKeyNZVULBPSCLSLKP-WNSKOXEYSA-N
XLogP2.49
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide (CID 70960789) is 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide is C[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)c1ccc(C(=O)NC2CCOCC2)nc1.
What is the InChIKey of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide?
The InChIKey is NZVULBPSCLSLKP-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-23(30,8-9-28(15)19-4-2-16(13-25)20(24)12-19)17-3-5-21(26-14-17)22(29)27-18-6-10-31-11-7-18/h2-5,12,14-15,18,30H,6-11H2,1H3,(H,27,29)/t15-,23-/m0/s1.
What are the key properties of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide?
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(oxan-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 70960789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).