1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile

C23H21F3N4O — CID 164596864

IUPAC1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
SMILESCOc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CC(C#N)C1
InChIInChI=1S/C23H21F3N4O/c1-13(15-4-3-5-16(22(15)24)23(25)26)29-18-6-7-28-19-9-21(31-2)20(8-17(18)19)30-11-14(10-27)12-30/h3-9,13-14,23H,11-12H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyPTQJATWYXKYARB-CYBMUJFWSA-N
MW426.44 g/mol
LogP5.45
Rot. Bonds6

About 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile (PubChem CID 164596864) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
PubChem CID164596864
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
SMILESCOc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CC(C#N)C1
InChIInChI=1S/C23H21F3N4O/c1-13(15-4-3-5-16(22(15)24)23(25)26)29-18-6-7-28-19-9-21(31-2)20(8-17(18)19)30-11-14(10-27)12-30/h3-9,13-14,23H,11-12H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyPTQJATWYXKYARB-CYBMUJFWSA-N
XLogP5.45
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
CID 167185172
2-cyclopropyl-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-morpholin-4-ylquinolin-4-amine
CID 175516897
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
6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile
CID 164596891
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]pyridin-2-one
CID 175516951
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 171658375
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
3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113731
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine
CID 170316445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile (CID 164596864) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile is COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1N1CC(C#N)C1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile?
The InChIKey is PTQJATWYXKYARB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-13(15-4-3-5-16(22(15)24)23(25)26)29-18-6-7-28-19-9-21(31-2)20(8-17(18)19)30-11-14(10-27)12-30/h3-9,13-14,23H,11-12H2,1-2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile?
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile has a molecular weight of 426.44 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 164596864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).