2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C16H21F3N4O3 — CID 177250567

IUPAC2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCCC(=O)N[C@H]1CCN(Cc2cc(C(N)=O)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N4O3/c1-2-13(24)21-11-3-4-22(8-11)6-10-5-12(14(20)25)15(26)23(7-10)9-16(17,18)19/h5,7,11H,2-4,6,8-9H2,1H3,(H2,20,25)(H,21,24)/t11-/m0/s1
InChIKeyYYYFJIXBYFMFNV-NSHDSACASA-N
MW374.36 g/mol
LogP0.61
Rot. Bonds6

About 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 177250567) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID177250567
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCCC(=O)N[C@H]1CCN(Cc2cc(C(N)=O)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N4O3/c1-2-13(24)21-11-3-4-22(8-11)6-10-5-12(14(20)25)15(26)23(7-10)9-16(17,18)19/h5,7,11H,2-4,6,8-9H2,1H3,(H2,20,25)(H,21,24)/t11-/m0/s1
InChIKeyYYYFJIXBYFMFNV-NSHDSACASA-N
XLogP0.61
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 177250567) is 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CCC(=O)N[C@H]1CCN(Cc2cc(C(N)=O)c(=O)n(CC(F)(F)F)c2)C1.
What is the InChIKey of 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is YYYFJIXBYFMFNV-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-2-13(24)21-11-3-4-22(8-11)6-10-5-12(14(20)25)15(26)23(7-10)9-16(17,18)19/h5,7,11H,2-4,6,8-9H2,1H3,(H2,20,25)(H,21,24)/t11-/m0/s1.
What are the key properties of 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 374.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[[(3S)-3-(propanoylamino)pyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177250567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).