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

C37H41F3N6O3 — CID 135992283

IUPACtert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4cccc(C(F)(F)F)c4)c(C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H41F3N6O3/c1-7-45(35(47)49-36(4,5)6)21-26-19-41-20-29(22(26)2)24-14-15-30-28(18-24)33(44-46(30)31-13-8-9-16-48-31)34-42-23(3)32(43-34)25-11-10-12-27(17-25)37(38,39)40/h10-12,14-15,17-20,31H,7-9,13,16,21H2,1-6H3,(H,42,43)
InChIKeyHXUAJIFMQXTENS-UHFFFAOYSA-N
MW674.77 g/mol
LogP9.25
Rot. Bonds7

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

tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 135992283) has the molecular formula C37H41F3N6O3 and a molecular weight of 674.77 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID135992283
Molecular FormulaC37H41F3N6O3
Molecular Weight674.77 g/mol
Exact Mass674.32
IUPAC Nametert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4cccc(C(F)(F)F)c4)c(C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H41F3N6O3/c1-7-45(35(47)49-36(4,5)6)21-26-19-41-20-29(22(26)2)24-14-15-30-28(18-24)33(44-46(30)31-13-8-9-16-48-31)34-42-23(3)32(43-34)25-11-10-12-27(17-25)37(38,39)40/h10-12,14-15,17-20,31H,7-9,13,16,21H2,1-6H3,(H,42,43)
InChIKeyHXUAJIFMQXTENS-UHFFFAOYSA-N
XLogP9.25
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate (CID 135992283) is tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4cccc(C(F)(F)F)c4)c(C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is HXUAJIFMQXTENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6O3/c1-7-45(35(47)49-36(4,5)6)21-26-19-41-20-29(22(26)2)24-14-15-30-28(18-24)33(44-46(30)31-13-8-9-16-48-31)34-42-23(3)32(43-34)25-11-10-12-27(17-25)37(38,39)40/h10-12,14-15,17-20,31H,7-9,13,16,21H2,1-6H3,(H,42,43).
What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 674.77 g/mol, XLogP of 9.25, 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-[3-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).