2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide

C17H16F3N3O2S — CID 99122200

IUPAC2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide
SMILESCc1nc(-c2ccsc2)ccc1C(=O)N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C17H16F3N3O2S/c1-10-12(2-3-13(21-10)11-5-7-26-8-11)15(24)22-14-4-6-23(16(14)25)9-17(18,19)20/h2-3,5,7-8,14H,4,6,9H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyYNAVCAORUJJZNI-AWEZNQCLSA-N
MW383.40 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide

2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide (PubChem CID 99122200) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide
PubChem CID99122200
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide
SMILESCc1nc(-c2ccsc2)ccc1C(=O)N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C17H16F3N3O2S/c1-10-12(2-3-13(21-10)11-5-7-26-8-11)15(24)22-14-4-6-23(16(14)25)9-17(18,19)20/h2-3,5,7-8,14H,4,6,9H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyYNAVCAORUJJZNI-AWEZNQCLSA-N
XLogP3.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide (CID 99122200) is 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide is Cc1nc(-c2ccsc2)ccc1C(=O)N[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide?
The InChIKey is YNAVCAORUJJZNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-10-12(2-3-13(21-10)11-5-7-26-8-11)15(24)22-14-4-6-23(16(14)25)9-17(18,19)20/h2-3,5,7-8,14H,4,6,9H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide?
2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 99122200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).