(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

C21H21FN4O — CID 118660184

IUPAC(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C21H21FN4O/c1-12-19(25-21-17(22)4-3-9-24-21)16-10-14(11-23)5-8-18(16)26(13(2)27)20(12)15-6-7-15/h3-5,8-10,12,15,19-20H,6-7H2,1-2H3,(H,24,25)/t12-,19-,20-/m1/s1
InChIKeyKIKDJZBVMDFCAE-TVNIXMEMSA-N
MW364.42 g/mol
LogP4.03
Rot. Bonds3

About (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile

(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 118660184) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID118660184
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C21H21FN4O/c1-12-19(25-21-17(22)4-3-9-24-21)16-10-14(11-23)5-8-18(16)26(13(2)27)20(12)15-6-7-15/h3-5,8-10,12,15,19-20H,6-7H2,1-2H3,(H,24,25)/t12-,19-,20-/m1/s1
InChIKeyKIKDJZBVMDFCAE-TVNIXMEMSA-N
XLogP4.03
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
N-(2-Cyanophenyl)-4-(2-pyridinyl)-1-piperazineacetamide
CID 716676
N-(5-fluoro-2-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
CID 4568965
Pantothenate kinase-IN-1
CID 4644254
4-(5-cyano-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4996363
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
4-(3-Cyano-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10269284
N-adamantan-2-yl-2-[4-(3-cyano-pyridin-2-yl)-piperazin-1-yl]-acetamide
CID 10452320
(S)-N-(4-fluorobenzyl)-N-(2-(1-phenylethylamino)pyridin-4-yl)acetamide
CID 46886501
N-[1-(4-cyclopropylphenyl)propyl]-2-oxo-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 89880131
4-{[trans-4-(4-Acetylpiperazin-1-yl)cyclohexyl]amino} quinazoline-6-carbonitrile
CID 130274681
(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-N-ethyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 132006958

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 118660184) is (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is KIKDJZBVMDFCAE-TVNIXMEMSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-12-19(25-21-17(22)4-3-9-24-21)16-10-14(11-23)5-8-18(16)26(13(2)27)20(12)15-6-7-15/h3-5,8-10,12,15,19-20H,6-7H2,1-2H3,(H,24,25)/t12-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile?
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 364.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 118660184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).