tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate

C27H29F4N3O3 — CID 167185260

IUPACtert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc2nc(C)cc(NCc3cccc(C(F)F)c3F)c2cc1C1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H29F4N3O3/c1-15-9-20(32-12-16-7-6-8-17(23(16)28)24(29)30)18-10-19(22(36-5)11-21(18)33-15)27(31)13-34(14-27)25(35)37-26(2,3)4/h6-11,24H,12-14H2,1-5H3,(H,32,33)
InChIKeyFRVXSPRGGIFMRL-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.66
Rot. Bonds6

About tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate (PubChem CID 167185260) has the molecular formula C27H29F4N3O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
PubChem CID167185260
Molecular FormulaC27H29F4N3O3
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Nametert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc2nc(C)cc(NCc3cccc(C(F)F)c3F)c2cc1C1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H29F4N3O3/c1-15-9-20(32-12-16-7-6-8-17(23(16)28)24(29)30)18-10-19(22(36-5)11-21(18)33-15)27(31)13-34(14-27)25(35)37-26(2,3)4/h6-11,24H,12-14H2,1-5H3,(H,32,33)
InChIKeyFRVXSPRGGIFMRL-UHFFFAOYSA-N
XLogP6.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
CID 167185610
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
CID 166476182
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
[2-chloro-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluoro-1-methylazetidin-3-yl)methanone;ethane
CID 155687449
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine
CID 167185248
2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol
CID 170146064
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 170568530
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate (CID 167185260) is tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate is COc1cc2nc(C)cc(NCc3cccc(C(F)F)c3F)c2cc1C1(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is FRVXSPRGGIFMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O3/c1-15-9-20(32-12-16-7-6-8-17(23(16)28)24(29)30)18-10-19(22(36-5)11-21(18)33-15)27(31)13-34(14-27)25(35)37-26(2,3)4/h6-11,24H,12-14H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 519.54 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 167185260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).