tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate

C36H30F2N6O6 — CID 156579536

IUPACtert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate
SMILESCOc1ccc(C(=O)Nc2ccc(Oc3cc4c5c(cnn5CC4)c3-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C36H30F2N6O6/c1-36(2,3)50-35(47)43-19-21(17-39-43)31-26-18-40-42-14-13-20(32(26)42)15-29(31)49-28-11-7-23(16-27(28)38)41-33(45)25-10-12-30(48-4)44(34(25)46)24-8-5-22(37)6-9-24/h5-12,15-19H,13-14H2,1-4H3,(H,41,45)
InChIKeyBMNHLMAEQFULJY-UHFFFAOYSA-N
MW680.67 g/mol
LogP6.72
Rot. Bonds7

About tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate

tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate (PubChem CID 156579536) has the molecular formula C36H30F2N6O6 and a molecular weight of 680.67 g/mol. Its IUPAC name is tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate
PubChem CID156579536
Molecular FormulaC36H30F2N6O6
Molecular Weight680.67 g/mol
Exact Mass680.22
IUPAC Nametert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate
SMILESCOc1ccc(C(=O)Nc2ccc(Oc3cc4c5c(cnn5CC4)c3-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C36H30F2N6O6/c1-36(2,3)50-35(47)43-19-21(17-39-43)31-26-18-40-42-14-13-20(32(26)42)15-29(31)49-28-11-7-23(16-27(28)38)41-33(45)25-10-12-30(48-4)44(34(25)46)24-8-5-22(37)6-9-24/h5-12,15-19H,13-14H2,1-4H3,(H,41,45)
InChIKeyBMNHLMAEQFULJY-UHFFFAOYSA-N
XLogP6.72
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate
CID 150134218
6-cyclopropyloxy-1-(4-fluorophenyl)-N-[3-fluoro-4-[[8-(1H-pyrazol-4-yl)-3,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-9-yl]oxy]phenyl]-2-oxopyridine-3-carboxamide;6-ethoxy-1-(4-fluorophenyl)-N-[3-fluoro-4-[[8-(1H-pyrazol-4-yl)-3,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-9-yl]oxy]phenyl]-2-oxopyridine-3-carboxamide;1-(4-fluorophenyl)-N-[3-fluoro-4-[[8-(1H-pyrazol-4-yl)-3,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-9-yl]oxy]phenyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 167638419
6-(difluoromethoxy)-1-(4-fluorophenyl)-N-[3-fluoro-4-[[8-(1H-pyrazol-4-yl)-3,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaen-9-yl]oxy]phenyl]-2-oxopyridine-3-carboxamide
CID 162623094
tert-butyl 4-[4-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carbonyl]amino]-2-fluorophenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 166075089
N-[4-[6-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 118197811
N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 123500318
tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxypiperidine-1-carboxylate
CID 67221226
N-[3-fluoro-4-[(6-morpholin-4-yl-1H-indazol-5-yl)oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 59159943
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl (3S,4S)-3-fluoro-4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 68515169
N-[4-[[2-amino-3-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169150276
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate (CID 156579536) is tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate is COc1ccc(C(=O)Nc2ccc(Oc3cc4c5c(cnn5CC4)c3-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate?
The InChIKey is BMNHLMAEQFULJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N6O6/c1-36(2,3)50-35(47)43-19-21(17-39-43)31-26-18-40-42-14-13-20(32(26)42)15-29(31)49-28-11-7-23(16-27(28)38)41-33(45)25-10-12-30(48-4)44(34(25)46)24-8-5-22(37)6-9-24/h5-12,15-19H,13-14H2,1-4H3,(H,41,45).
What are the key properties of tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate?
tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate has a molecular weight of 680.67 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methoxy-2-oxopyridine-3-carbonyl]amino]phenoxy]-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-10-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 156579536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).