5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid

C27H29FN4O3 — CID 143452106

IUPAC5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCCCC(=O)O)c3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O3/c1-27(2,3)32-25(19-7-10-20(28)11-8-19)22(17-29-32)26(35)30-21-12-9-18-13-15-31(23(18)16-21)14-5-4-6-24(33)34/h7-13,15-17H,4-6,14H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyOFQWFQUEORIYDH-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.91
Rot. Bonds8

About 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid

5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid (PubChem CID 143452106) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
PubChem CID143452106
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCCCC(=O)O)c3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H29FN4O3/c1-27(2,3)32-25(19-7-10-20(28)11-8-19)22(17-29-32)26(35)30-21-12-9-18-13-15-31(23(18)16-21)14-5-4-6-24(33)34/h7-13,15-17H,4-6,14H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyOFQWFQUEORIYDH-UHFFFAOYSA-N
XLogP5.91
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.91
H-Bond Donors ≤ 52
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 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid?
The IUPAC name of 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid (CID 143452106) is 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid is CC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCCCC(=O)O)c3c2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid?
The InChIKey is OFQWFQUEORIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-27(2,3)32-25(19-7-10-20(28)11-8-19)22(17-29-32)26(35)30-21-12-9-18-13-15-31(23(18)16-21)14-5-4-6-24(33)34/h7-13,15-17H,4-6,14H2,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid?
5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid has a molecular weight of 476.55 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid is sourced from PubChem (CID 143452106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).