4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid

C31H33F3N6O4 — CID 175335496

IUPAC4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2cc(-c3cc(C(C)(C)C)c4c(NC(=O)C5CCCC5)nn(C(=O)O)c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C31H33F3N6O4/c1-17-9-10-21(13-22(17)31(32,33)34)36-25(41)16-39-15-20(14-35-39)19-11-23(30(2,3)4)26-24(12-19)40(29(43)44)38-27(26)37-28(42)18-7-5-6-8-18/h9-15,18H,5-8,16H2,1-4H3,(H,36,41)(H,43,44)(H,37,38,42)
InChIKeyDAUGZUREHRWCOV-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.82
Rot. Bonds6

About 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid

4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid (PubChem CID 175335496) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid
PubChem CID175335496
Molecular FormulaC31H33F3N6O4
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC Name4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2cc(-c3cc(C(C)(C)C)c4c(NC(=O)C5CCCC5)nn(C(=O)O)c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C31H33F3N6O4/c1-17-9-10-21(13-22(17)31(32,33)34)36-25(41)16-39-15-20(14-35-39)19-11-23(30(2,3)4)26-24(12-19)40(29(43)44)38-27(26)37-28(42)18-7-5-6-8-18/h9-15,18H,5-8,16H2,1-4H3,(H,36,41)(H,43,44)(H,37,38,42)
InChIKeyDAUGZUREHRWCOV-UHFFFAOYSA-N
XLogP6.82
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 163215254
N-[4-methyl-3-[(2-pyrazol-1-ylacetyl)amino]phenyl]cyclopentanecarboxamide
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CID 60565767
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid (CID 175335496) is 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid is Cc1ccc(NC(=O)Cn2cc(-c3cc(C(C)(C)C)c4c(NC(=O)C5CCCC5)nn(C(=O)O)c4c3)cn2)cc1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid?
The InChIKey is DAUGZUREHRWCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c1-17-9-10-21(13-22(17)31(32,33)34)36-25(41)16-39-15-20(14-35-39)19-11-23(30(2,3)4)26-24(12-19)40(29(43)44)38-27(26)37-28(42)18-7-5-6-8-18/h9-15,18H,5-8,16H2,1-4H3,(H,36,41)(H,43,44)(H,37,38,42).
What are the key properties of 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid?
4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid has a molecular weight of 610.64 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(cyclopentanecarbonylamino)-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazole-1-carboxylic acid is sourced from PubChem (CID 175335496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).