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

C20H20FN5O — CID 118660349

IUPAC3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
SMILESCC(=O)N1c2ccc(F)cc2[C@H](Nc2nccnc2C#N)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C20H20FN5O/c1-11-18(25-20-16(10-22)23-7-8-24-20)15-9-14(21)5-6-17(15)26(12(2)27)19(11)13-3-4-13/h5-9,11,13,18-19H,3-4H2,1-2H3,(H,24,25)/t11-,18-,19-/m1/s1
InChIKeyFEBHWOXPTDQSTR-CXWAGAITSA-N
MW365.41 g/mol
LogP3.42
Rot. Bonds3

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

3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118660349) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID118660349
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
SMILESCC(=O)N1c2ccc(F)cc2[C@H](Nc2nccnc2C#N)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C20H20FN5O/c1-11-18(25-20-16(10-22)23-7-8-24-20)15-9-14(21)5-6-17(15)26(12(2)27)19(11)13-3-4-13/h5-9,11,13,18-19H,3-4H2,1-2H3,(H,24,25)/t11-,18-,19-/m1/s1
InChIKeyFEBHWOXPTDQSTR-CXWAGAITSA-N
XLogP3.42
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-1H-pyridin-2-one
CID 118660446
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660454
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081475
2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 129081432
(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 90434888
1-acetyl-2-cyclopropyl-3-methyl-4-(3-propylanilino)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 123965811
(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167346417
ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081329

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile (CID 118660349) is 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile is CC(=O)N1c2ccc(F)cc2[C@H](Nc2nccnc2C#N)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is FEBHWOXPTDQSTR-CXWAGAITSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-11-18(25-20-16(10-22)23-7-8-24-20)15-9-14(21)5-6-17(15)26(12(2)27)19(11)13-3-4-13/h5-9,11,13,18-19H,3-4H2,1-2H3,(H,24,25)/t11-,18-,19-/m1/s1.
What are the key properties of 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile?
3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118660349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).