4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C29H31FN6O3 — CID 165139232

IUPAC4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCn2nc3ccccn3c2=O)c2ccccc2)nc1
InChIInChI=1S/C29H31FN6O3/c1-19(2)21-11-12-23(31-17-21)27(20-8-4-3-5-9-20)32-28(38)24-16-22(30)18-35(24)26(37)13-15-36-29(39)34-14-7-6-10-25(34)33-36/h3-12,14,17,19,22,24,27H,13,15-16,18H2,1-2H3,(H,32,38)
InChIKeyOESXDTMWEDZLEI-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.25
Rot. Bonds8

About 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139232) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139232
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCn2nc3ccccn3c2=O)c2ccccc2)nc1
InChIInChI=1S/C29H31FN6O3/c1-19(2)21-11-12-23(31-17-21)27(20-8-4-3-5-9-20)32-28(38)24-16-22(30)18-35(24)26(37)13-15-36-29(39)34-14-7-6-10-25(34)33-36/h3-12,14,17,19,22,24,27H,13,15-16,18H2,1-2H3,(H,32,38)
InChIKeyOESXDTMWEDZLEI-UHFFFAOYSA-N
XLogP3.25
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165139232) is 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCn2nc3ccccn3c2=O)c2ccccc2)nc1.
What is the InChIKey of 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OESXDTMWEDZLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-19(2)21-11-12-23(31-17-21)27(20-8-4-3-5-9-20)32-28(38)24-16-22(30)18-35(24)26(37)13-15-36-29(39)34-14-7-6-10-25(34)33-36/h3-12,14,17,19,22,24,27H,13,15-16,18H2,1-2H3,(H,32,38).
What are the key properties of 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).