(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C22H23F2N3O2 — CID 118660454

IUPAC(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(F)cc2F)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H23F2N3O2/c1-11-20(26-18-7-6-15(23)10-17(18)24)16-9-14(22(25)29)5-8-19(16)27(12(2)28)21(11)13-3-4-13/h5-11,13,20-21,26H,3-4H2,1-2H3,(H2,25,29)/t11-,20-,21-/m1/s1
InChIKeyPCKVJFDDTQUPOH-NPPMIQBUSA-N
MW399.44 g/mol
LogP4.00
Rot. Bonds4

About (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 118660454) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID118660454
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(F)cc2F)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H23F2N3O2/c1-11-20(26-18-7-6-15(23)10-17(18)24)16-9-14(22(25)29)5-8-19(16)27(12(2)28)21(11)13-3-4-13/h5-11,13,20-21,26H,3-4H2,1-2H3,(H2,25,29)/t11-,20-,21-/m1/s1
InChIKeyPCKVJFDDTQUPOH-NPPMIQBUSA-N
XLogP4.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Related Compounds

(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313
4-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide
CID 90434900
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434961
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434912
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
(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-[[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]amino]-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435420
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
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
tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 118660380
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081475
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 118660454) is (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(F)cc2F)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is PCKVJFDDTQUPOH-NPPMIQBUSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-11-20(26-18-7-6-15(23)10-17(18)24)16-9-14(22(25)29)5-8-19(16)27(12(2)28)21(11)13-3-4-13/h5-11,13,20-21,26H,3-4H2,1-2H3,(H2,25,29)/t11-,20-,21-/m1/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(2,4-difluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 118660454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).