N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate

C29H27F4N4O3- — CID 158723765

IUPACN-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate
SMILESCc1nccc(N2CCCc3cc(C4(C(=O)Nc5ccc(F)cc5)CC5(CC5)C4)ccc32)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H27FN4O.C2HF3O2/c1-18-29-13-10-24(30-18)32-14-2-3-19-15-20(4-9-23(19)32)27(16-26(17-27)11-12-26)25(33)31-22-7-5-21(28)6-8-22;3-2(4,5)1(6)7/h4-10,13,15H,2-3,11-12,14,16-17H2,1H3,(H,31,33);(H,6,7)/p-1
InChIKeyQXOGHYANKLLOOR-UHFFFAOYSA-M
MW555.55 g/mol
LogP4.76
Rot. Bonds4

About N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate

N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate (PubChem CID 158723765) has the molecular formula C29H27F4N4O3- and a molecular weight of 555.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate
PubChem CID158723765
Molecular FormulaC29H27F4N4O3-
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC NameN-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate
SMILESCc1nccc(N2CCCc3cc(C4(C(=O)Nc5ccc(F)cc5)CC5(CC5)C4)ccc32)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H27FN4O.C2HF3O2/c1-18-29-13-10-24(30-18)32-14-2-3-19-15-20(4-9-23(19)32)27(16-26(17-27)11-12-26)25(33)31-22-7-5-21(28)6-8-22;3-2(4,5)1(6)7/h4-10,13,15H,2-3,11-12,14,16-17H2,1H3,(H,31,33);(H,6,7)/p-1
InChIKeyQXOGHYANKLLOOR-UHFFFAOYSA-M
XLogP4.76
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate 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

N-(4-fluorophenyl)-5-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide
CID 142580291
N-(4-fluorophenyl)-1-(1-methyl-2,3-dihydroindol-5-yl)cyclobutane-1-carboxamide
CID 142580555
N-but-1-en-2-ylethanimine;N-(4-fluorophenyl)-5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetaldehyde
CID 142580534
4-fluoro-N-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580242
ethane;4-fluoro-N-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580241
1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone
CID 159186779
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193280
N-(4-fluorophenyl)-1-[1-(2-methylpyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide
CID 164612087
N-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 80753865
N-(5-fluoro-2-pyridinyl)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)cyclobutane-1-carboxamide
CID 142580499
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109335535
N-(5-fluoro-2-pyridinyl)-1-[1-(6-methylpyrimidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]cyclobutane-1-carboxamide
CID 142580336

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate (CID 158723765) is N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate is Cc1nccc(N2CCCc3cc(C4(C(=O)Nc5ccc(F)cc5)CC5(CC5)C4)ccc32)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is QXOGHYANKLLOOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27FN4O.C2HF3O2/c1-18-29-13-10-24(30-18)32-14-2-3-19-15-20(4-9-23(19)32)27(16-26(17-27)11-12-26)25(33)31-22-7-5-21(28)6-8-22;3-2(4,5)1(6)7/h4-10,13,15H,2-3,11-12,14,16-17H2,1H3,(H,31,33);(H,6,7)/p-1.
What are the key properties of N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate?
N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 555.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-quinolin-6-yl]spiro[2.3]hexane-5-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 158723765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).