6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile

C20H15BrF3N3O — CID 164596891

IUPAC6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile
SMILESCOc1cc2nc(C#N)cc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1Br
InChIInChI=1S/C20H15BrF3N3O/c1-10(12-4-3-5-13(19(12)22)20(23)24)26-16-6-11(9-25)27-17-8-18(28-2)15(21)7-14(16)17/h3-8,10,20H,1-2H3,(H,26,27)/t10-/m1/s1
InChIKeyKMYCRMVDUVRQHJ-SNVBAGLBSA-N
MW450.26 g/mol
LogP6.13
Rot. Bonds5

About 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile

6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile (PubChem CID 164596891) has the molecular formula C20H15BrF3N3O and a molecular weight of 450.26 g/mol. Its IUPAC name is 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile
PubChem CID164596891
Molecular FormulaC20H15BrF3N3O
Molecular Weight450.26 g/mol
Exact Mass449.04
IUPAC Name6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile
SMILESCOc1cc2nc(C#N)cc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1Br
InChIInChI=1S/C20H15BrF3N3O/c1-10(12-4-3-5-13(19(12)22)20(23)24)26-16-6-11(9-25)27-17-8-18(28-2)15(21)7-14(16)17/h3-8,10,20H,1-2H3,(H,26,27)/t10-/m1/s1
InChIKeyKMYCRMVDUVRQHJ-SNVBAGLBSA-N
XLogP6.13
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.26
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]pyridin-2-one
CID 175516951
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
CID 164596864
2-cyclopropyl-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-morpholin-4-ylquinolin-4-amine
CID 175516897
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)
CID 175443380
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
(2R)-7-bromo-1-deuterio-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-2H-quinazolin-4-amine
CID 175920415
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
CID 167185172
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine
CID 167184935

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile?
The IUPAC name of 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile (CID 164596891) is 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile.
What is the SMILES notation for 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile?
The canonical SMILES for 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile is COc1cc2nc(C#N)cc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1Br.
What is the InChIKey of 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile?
The InChIKey is KMYCRMVDUVRQHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15BrF3N3O/c1-10(12-4-3-5-13(19(12)22)20(23)24)26-16-6-11(9-25)27-17-8-18(28-2)15(21)7-14(16)17/h3-8,10,20H,1-2H3,(H,26,27)/t10-/m1/s1.
What are the key properties of 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile?
6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile has a molecular weight of 450.26 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile is sourced from PubChem (CID 164596891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).