tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate

C25H27FN6O3 — CID 172633283

IUPACtert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc2[nH]nc(-c3ncc(-c4cccc(F)c4)[nH]3)c2c1
InChIInChI=1S/C25H27FN6O3/c1-25(2,3)35-24(34)28-11-5-10-27-23(33)16-8-9-19-18(13-16)21(32-31-19)22-29-14-20(30-22)15-6-4-7-17(26)12-15/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)
InChIKeyKDEMLYFAKQBGNB-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate (PubChem CID 172633283) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
PubChem CID172633283
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Nametert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc2[nH]nc(-c3ncc(-c4cccc(F)c4)[nH]3)c2c1
InChIInChI=1S/C25H27FN6O3/c1-25(2,3)35-24(34)28-11-5-10-27-23(33)16-8-9-19-18(13-16)21(32-31-19)22-29-14-20(30-22)15-6-4-7-17(26)12-15/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)
InChIKeyKDEMLYFAKQBGNB-UHFFFAOYSA-N
XLogP4.40
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate (CID 172633283) is tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1ccc2[nH]nc(-c3ncc(-c4cccc(F)c4)[nH]3)c2c1.
What is the InChIKey of tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
The InChIKey is KDEMLYFAKQBGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-25(2,3)35-24(34)28-11-5-10-27-23(33)16-8-9-19-18(13-16)21(32-31-19)22-29-14-20(30-22)15-6-4-7-17(26)12-15/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32).
What are the key properties of tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate has a molecular weight of 478.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 172633283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).