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

C23H25FN4O2S — CID 70960810

IUPAC5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)c1ccc(C(=O)NC2CCSCC2)nc1
InChIInChI=1S/C23H25FN4O2S/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
InChIKeyKLRFRLYNKUFZRD-WNSKOXEYSA-N
MW440.54 g/mol
LogP3.20
Rot. Bonds4

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

5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide (PubChem CID 70960810) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide
PubChem CID70960810
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide
SMILESC[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)c1ccc(C(=O)NC2CCSCC2)nc1
InChIInChI=1S/C23H25FN4O2S/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
InChIKeyKLRFRLYNKUFZRD-WNSKOXEYSA-N
XLogP3.20
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.20
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-(thian-4-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide (CID 70960810) is 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-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-(thian-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide is C[C@@H]1N(c2ccc(C#N)c(F)c2)CC[C@@]1(O)c1ccc(C(=O)NC2CCSCC2)nc1.
What is the InChIKey of 5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide?
The InChIKey is KLRFRLYNKUFZRD-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/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-(thian-4-yl)pyridine-2-carboxamide?
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-(thian-4-yl)pyridine-2-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.20, 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-(thian-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 70960810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).