tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate

C34H40F2N4O4 — CID 68747416

IUPACtert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate
SMILESCN(CCN(Cc1cccc(F)c1)Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C34H40F2N4O4/c1-33(2,3)43-31(41)38(7)15-16-39(21-23-9-8-10-28(35)17-23)22-27-19-24(11-13-29(27)36)25-12-14-30-26(18-25)20-37-40(30)32(42)44-34(4,5)6/h8-14,17-20H,15-16,21-22H2,1-7H3
InChIKeyYYPKAUWUQZEFKC-UHFFFAOYSA-N
MW606.71 g/mol
LogP7.63
Rot. Bonds8

About tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate

tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate (PubChem CID 68747416) has the molecular formula C34H40F2N4O4 and a molecular weight of 606.71 g/mol. Its IUPAC name is tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate
PubChem CID68747416
Molecular FormulaC34H40F2N4O4
Molecular Weight606.71 g/mol
Exact Mass606.30
IUPAC Nametert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate
SMILESCN(CCN(Cc1cccc(F)c1)Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C34H40F2N4O4/c1-33(2,3)43-31(41)38(7)15-16-39(21-23-9-8-10-28(35)17-23)22-27-19-24(11-13-29(27)36)25-12-14-30-26(18-25)20-37-40(30)32(42)44-34(4,5)6/h8-14,17-20H,15-16,21-22H2,1-7H3
InChIKeyYYPKAUWUQZEFKC-UHFFFAOYSA-N
XLogP7.63
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 134328215
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
CID 53418182
tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
CID 10794022
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CID 172532327
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111877935
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
CID 137198208
tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 55850433
tert-butyl N-[1-[(E)-but-2-enyl]-2-oxopyrimidin-4-yl]-N-[(3-fluorophenyl)methyl]carbamate
CID 25000680
tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate (CID 68747416) is tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate is CN(CCN(Cc1cccc(F)c1)Cc1cc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate?
The InChIKey is YYPKAUWUQZEFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O4/c1-33(2,3)43-31(41)38(7)15-16-39(21-23-9-8-10-28(35)17-23)22-27-19-24(11-13-29(27)36)25-12-14-30-26(18-25)20-37-40(30)32(42)44-34(4,5)6/h8-14,17-20H,15-16,21-22H2,1-7H3.
What are the key properties of tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate?
tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate has a molecular weight of 606.71 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate is sourced from PubChem (CID 68747416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).