tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate

C34H33F2N5O5 — CID 67203610

IUPACtert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(F)cc5)c(F)c4)c3cc2C#N)CC1
InChIInChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(43)41-14-11-21(12-15-41)20-44-31-18-29-26(16-22(31)19-37)30(10-13-38-29)45-25-8-9-28(27(36)17-25)40-32(42)39-24-6-4-23(35)5-7-24/h4-10,13,16-18,21H,11-12,14-15,20H2,1-3H3,(H2,39,40,42)
InChIKeyKYDDZHUWZVLWNP-UHFFFAOYSA-N
MW629.66 g/mol
LogP7.85
Rot. Bonds7

About tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 67203610) has the molecular formula C34H33F2N5O5 and a molecular weight of 629.66 g/mol. Its IUPAC name is tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID67203610
Molecular FormulaC34H33F2N5O5
Molecular Weight629.66 g/mol
Exact Mass629.24
IUPAC Nametert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(F)cc5)c(F)c4)c3cc2C#N)CC1
InChIInChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(43)41-14-11-21(12-15-41)20-44-31-18-29-26(16-22(31)19-37)30(10-13-38-29)45-25-8-9-28(27(36)17-25)40-32(42)39-24-6-4-23(35)5-7-24/h4-10,13,16-18,21H,11-12,14-15,20H2,1-3H3,(H2,39,40,42)
InChIKeyKYDDZHUWZVLWNP-UHFFFAOYSA-N
XLogP7.85
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate 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-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 70953718
1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 22936572
sodium 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 135829377
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22936794
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 22936305
1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 10166579
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266
1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 67204662
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxy-2-fluorophenyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea
CID 22936755
1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 67202785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 67203610) is tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(F)cc5)c(F)c4)c3cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is KYDDZHUWZVLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O5/c1-34(2,3)46-33(43)41-14-11-21(12-15-41)20-44-31-18-29-26(16-22(31)19-37)30(10-13-38-29)45-25-8-9-28(27(36)17-25)40-32(42)39-24-6-4-23(35)5-7-24/h4-10,13,16-18,21H,11-12,14-15,20H2,1-3H3,(H2,39,40,42).
What are the key properties of tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 629.66 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67203610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).