tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate

C35H30F2N6O5 — CID 66766832

IUPACtert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate
SMILESCc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C35H30F2N6O5/c1-20-6-12-26(33(45)43(20)25-10-7-23(36)8-11-25)32(44)40-24-9-13-30(28(37)15-24)47-31-14-21-17-38-41(5)29(21)16-27(31)22-18-39-42(19-22)34(46)48-35(2,3)4/h6-19H,1-5H3,(H,40,44)
InChIKeyTWEVSBOGCNUBLL-UHFFFAOYSA-N
MW652.66 g/mol
LogP7.00
Rot. Bonds6

About tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate

tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate (PubChem CID 66766832) has the molecular formula C35H30F2N6O5 and a molecular weight of 652.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate
PubChem CID66766832
Molecular FormulaC35H30F2N6O5
Molecular Weight652.66 g/mol
Exact Mass652.22
IUPAC Nametert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate
SMILESCc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C35H30F2N6O5/c1-20-6-12-26(33(45)43(20)25-10-7-23(36)8-11-25)32(44)40-24-9-13-30(28(37)15-24)47-31-14-21-17-38-41(5)29(21)16-27(31)22-18-39-42(19-22)34(46)48-35(2,3)4/h6-19H,1-5H3,(H,40,44)
InChIKeyTWEVSBOGCNUBLL-UHFFFAOYSA-N
XLogP7.00
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate (CID 66766832) is tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate is Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-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-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?
The InChIKey is TWEVSBOGCNUBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N6O5/c1-20-6-12-26(33(45)43(20)25-10-7-23(36)8-11-25)32(44)40-24-9-13-30(28(37)15-24)47-31-14-21-17-38-41(5)29(21)16-27(31)22-18-39-42(19-22)34(46)48-35(2,3)4/h6-19H,1-5H3,(H,40,44).
What are the key properties of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?
tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate has a molecular weight of 652.66 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 66766832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).