N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid

C25H29F3N4O3 — CID 175500287

IUPACN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
SMILESCOc1cc2nc(C)cc(NC(C)c3cccc(C(F)F)c3F)c2cc1N1CCNCC1.O=CO
InChIInChI=1S/C24H27F3N4O.CH2O2/c1-14-11-19(30-15(2)16-5-4-6-17(23(16)25)24(26)27)18-12-21(31-9-7-28-8-10-31)22(32-3)13-20(18)29-14;2-1-3/h4-6,11-13,15,24,28H,7-10H2,1-3H3,(H,29,30);1H,(H,2,3)
InChIKeyDNUIUFOYRNIZSC-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.91
Rot. Bonds6

About N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid (PubChem CID 175500287) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid.

Molecular Properties

Compound NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
PubChem CID175500287
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
SMILESCOc1cc2nc(C)cc(NC(C)c3cccc(C(F)F)c3F)c2cc1N1CCNCC1.O=CO
InChIInChI=1S/C24H27F3N4O.CH2O2/c1-14-11-19(30-15(2)16-5-4-6-17(23(16)25)24(26)27)18-12-21(31-9-7-28-8-10-31)22(32-3)13-20(18)29-14;2-1-3/h4-6,11-13,15,24,28H,7-10H2,1-3H3,(H,29,30);1H,(H,2,3)
InChIKeyDNUIUFOYRNIZSC-UHFFFAOYSA-N
XLogP4.91
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]pyridin-2-one
CID 175516951
2-cyclopropyl-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-morpholin-4-ylquinolin-4-amine
CID 175516897
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
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
CID 167185610
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]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
CID 164596864
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 174335664
6-bromo-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinoline-2-carbonitrile
CID 164596891
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 170555816

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid?
The IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid (CID 175500287) is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid.
What is the SMILES notation for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid?
The canonical SMILES for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid is COc1cc2nc(C)cc(NC(C)c3cccc(C(F)F)c3F)c2cc1N1CCNCC1.O=CO.
What is the InChIKey of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid?
The InChIKey is DNUIUFOYRNIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O.CH2O2/c1-14-11-19(30-15(2)16-5-4-6-17(23(16)25)24(26)27)18-12-21(31-9-7-28-8-10-31)22(32-3)13-20(18)29-14;2-1-3/h4-6,11-13,15,24,28H,7-10H2,1-3H3,(H,29,30);1H,(H,2,3).
What are the key properties of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid?
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid has a molecular weight of 490.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid is sourced from PubChem (CID 175500287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).