tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate

C36H39F3N6O3 — CID 135992238

IUPACtert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(F)(F)F)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H39F3N6O3/c1-6-44(34(46)48-35(3,4)5)21-25-19-40-20-27(22(25)2)24-15-16-28-26(18-24)31(43-45(28)29-14-10-11-17-47-29)33-41-30(23-12-8-7-9-13-23)32(42-33)36(37,38)39/h7-9,12-13,15-16,18-20,29H,6,10-11,14,17,21H2,1-5H3,(H,41,42)
InChIKeyKSVWZQGUPCRYOJ-UHFFFAOYSA-N
MW660.74 g/mol
LogP8.94
Rot. Bonds7

About tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate

tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 135992238) has the molecular formula C36H39F3N6O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID135992238
Molecular FormulaC36H39F3N6O3
Molecular Weight660.74 g/mol
Exact Mass660.30
IUPAC Nametert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(F)(F)F)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H39F3N6O3/c1-6-44(34(46)48-35(3,4)5)21-25-19-40-20-27(22(25)2)24-15-16-28-26(18-24)31(43-45(28)29-14-10-11-17-47-29)33-41-30(23-12-8-7-9-13-23)32(42-33)36(37,38)39/h7-9,12-13,15-16,18-20,29H,6,10-11,14,17,21H2,1-5H3,(H,41,42)
InChIKeyKSVWZQGUPCRYOJ-UHFFFAOYSA-N
XLogP8.94
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate (CID 135992238) is tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(F)(F)F)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is KSVWZQGUPCRYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O3/c1-6-44(34(46)48-35(3,4)5)21-25-19-40-20-27(22(25)2)24-15-16-28-26(18-24)31(43-45(28)29-14-10-11-17-47-29)33-41-30(23-12-8-7-9-13-23)32(42-33)36(37,38)39/h7-9,12-13,15-16,18-20,29H,6,10-11,14,17,21H2,1-5H3,(H,41,42).
What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 660.74 g/mol, XLogP of 8.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).