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

C32H33FN6O3 — CID 135992134

IUPACtert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1ncc(-c3cccc(F)c3)[nH]1)nn2C1CCCCO1
InChIInChI=1S/C32H33FN6O3/c1-19-24(16-34-17-25(19)37-31(40)42-32(2,3)4)20-11-12-27-23(15-20)29(38-39(27)28-10-5-6-13-41-28)30-35-18-26(36-30)21-8-7-9-22(33)14-21/h7-9,11-12,14-18,28H,5-6,10,13H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyIHVKUEKWUKZOFK-UHFFFAOYSA-N
MW568.65 g/mol
LogP7.65
Rot. Bonds5

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

tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate (PubChem CID 135992134) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate
PubChem CID135992134
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Nametert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1ncc(-c3cccc(F)c3)[nH]1)nn2C1CCCCO1
InChIInChI=1S/C32H33FN6O3/c1-19-24(16-34-17-25(19)37-31(40)42-32(2,3)4)20-11-12-27-23(15-20)29(38-39(27)28-10-5-6-13-41-28)30-35-18-26(36-30)21-8-7-9-22(33)14-21/h7-9,11-12,14-18,28H,5-6,10,13H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyIHVKUEKWUKZOFK-UHFFFAOYSA-N
XLogP7.65
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate (CID 135992134) is tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate is Cc1c(NC(=O)OC(C)(C)C)cncc1-c1ccc2c(c1)c(-c1ncc(-c3cccc(F)c3)[nH]1)nn2C1CCCCO1.
What is the InChIKey of tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate?
The InChIKey is IHVKUEKWUKZOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-19-24(16-34-17-25(19)37-31(40)42-32(2,3)4)20-11-12-27-23(15-20)29(38-39(27)28-10-5-6-13-41-28)30-35-18-26(36-30)21-8-7-9-22(33)14-21/h7-9,11-12,14-18,28H,5-6,10,13H2,1-4H3,(H,35,36)(H,37,40).
What are the key properties of tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate?
tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 135992134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).