(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C19H20F3N3O2 — CID 155259832

IUPAC(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](C2(C)C=C(C(F)F)C=CC2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C19H20F3N3O2/c1-19(8-4-5-11(9-19)16(21)22)12-10-25(2)18(27)15(12)17(26)24-14-7-3-6-13(20)23-14/h3-7,9,12,15-16H,8,10H2,1-2H3,(H,23,24,26)/t12-,15-,19?/m0/s1
InChIKeyAWQFVLDDUKVWOC-OKNGLOLHSA-N
MW379.38 g/mol
LogP3.02
Rot. Bonds4

About (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 155259832) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID155259832
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](C2(C)C=C(C(F)F)C=CC2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C19H20F3N3O2/c1-19(8-4-5-11(9-19)16(21)22)12-10-25(2)18(27)15(12)17(26)24-14-7-3-6-13(20)23-14/h3-7,9,12,15-16H,8,10H2,1-2H3,(H,23,24,26)/t12-,15-,19?/m0/s1
InChIKeyAWQFVLDDUKVWOC-OKNGLOLHSA-N
XLogP3.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412683
(3S,4R)-4-(3-chloro-1H-pyrazol-5-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055222
(3S,4R)-4-(4-bromo-5-chloro-1-methylpyrazol-3-yl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617973
(3S,4S)-4-(4-chloro-2-fluoro-3-methoxyphenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412332
(3R,4R)-N-(2,3-difluorophenyl)-4-(5-fluoro-3-methyl-4H-pyridin-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134416122
(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methoxy-2-oxopyrrolidine-3-carboxamide
CID 134412696
6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 116812689
N-(6-fluoro-2-pyridinyl)-2-methylpropanamide
CID 104820526
N-(6-fluoro-2-pyridinyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127954
(2S)-2-amino-N-(6-fluoro-2-pyridinyl)propanamide
CID 104893703
N-(6-fluoro-2-pyridinyl)-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 113456865
N-(6-fluoro-2-pyridinyl)oxolane-3-carboxamide
CID 104820866

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 155259832) is (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](C2(C)C=C(C(F)F)C=CC2)[C@@H](C(=O)Nc2cccc(F)n2)C1=O.
What is the InChIKey of (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AWQFVLDDUKVWOC-OKNGLOLHSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-19(8-4-5-11(9-19)16(21)22)12-10-25(2)18(27)15(12)17(26)24-14-7-3-6-13(20)23-14/h3-7,9,12,15-16H,8,10H2,1-2H3,(H,23,24,26)/t12-,15-,19?/m0/s1.
What are the key properties of (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 379.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3-(difluoromethyl)-1-methylcyclohexa-2,4-dien-1-yl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155259832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).