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

C35H39FN6O3 — CID 135992105

IUPACtert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(-c4cccc(F)c4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H39FN6O3/c1-6-41(34(43)45-35(3,4)5)21-25-18-37-19-28(22(25)2)23-13-14-30-27(17-23)32(40-42(30)31-12-7-8-15-44-31)33-38-20-29(39-33)24-10-9-11-26(36)16-24/h9-11,13-14,16-20,31H,6-8,12,15,21H2,1-5H3,(H,38,39)
InChIKeyHXCGBJQKQQTQCM-UHFFFAOYSA-N
MW610.73 g/mol
LogP8.06
Rot. Bonds7

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

tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 135992105) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate
PubChem CID135992105
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Nametert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(-c4cccc(F)c4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H39FN6O3/c1-6-41(34(43)45-35(3,4)5)21-25-18-37-19-28(22(25)2)23-13-14-30-27(17-23)32(40-42(30)31-12-7-8-15-44-31)33-38-20-29(39-33)24-10-9-11-26(36)16-24/h9-11,13-14,16-20,31H,6-8,12,15,21H2,1-5H3,(H,38,39)
InChIKeyHXCGBJQKQQTQCM-UHFFFAOYSA-N
XLogP8.06
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate (CID 135992105) is tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(-c4cccc(F)c4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate?
The InChIKey is HXCGBJQKQQTQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-6-41(34(43)45-35(3,4)5)21-25-18-37-19-28(22(25)2)23-13-14-30-27(17-23)32(40-42(30)31-12-7-8-15-44-31)33-38-20-29(39-33)24-10-9-11-26(36)16-24/h9-11,13-14,16-20,31H,6-8,12,15,21H2,1-5H3,(H,38,39).
What are the key properties of tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 610.73 g/mol, XLogP of 8.06, 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-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).