1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide

C28H28F6N4O — CID 143452031

IUPAC1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCCCC(F)(F)C(F)(F)F)c3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H28F6N4O/c1-26(2,3)38-24(19-6-9-20(29)10-7-19)22(17-35-38)25(39)36-21-11-8-18-12-15-37(23(18)16-21)14-5-4-13-27(30,31)28(32,33)34/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,36,39)
InChIKeyLHTFNGGQAPGNSJ-UHFFFAOYSA-N
MW550.55 g/mol
LogP8.02
Rot. Bonds8

About 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide

1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide (PubChem CID 143452031) has the molecular formula C28H28F6N4O and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
PubChem CID143452031
Molecular FormulaC28H28F6N4O
Molecular Weight550.55 g/mol
Exact Mass550.22
IUPAC Name1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCCCC(F)(F)C(F)(F)F)c3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H28F6N4O/c1-26(2,3)38-24(19-6-9-20(29)10-7-19)22(17-35-38)25(39)36-21-11-8-18-12-15-37(23(18)16-21)14-5-4-13-27(30,31)28(32,33)34/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,36,39)
InChIKeyLHTFNGGQAPGNSJ-UHFFFAOYSA-N
XLogP8.02
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
CID 143452106
1-tert-butyl-N-[1-(3-cyanopropyl)indol-6-yl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451669
1-tert-butyl-5-(4-fluorophenyl)-N-(3-phenoxyphenyl)pyrazole-4-carboxamide
CID 143451908
4-[4-[[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451978
1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143452336
2-amino-2-methyl-N-(1-propylindol-6-yl)propanamide
CID 119331183
2-[5-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]indol-1-yl]acetic acid
CID 119235427
5-acetamido-N-[1-[2-(dimethylamino)ethyl]indol-6-yl]pyridine-2-carboxamide
CID 166207727
1-tert-butyl-N-[4-chloro-3-[[(4E,6Z,8E)-3,4-dimethyldeca-4,6,8-trienyl]-propylcarbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
CID 143451904
6-(6-fluoroindol-1-yl)hexan-2-one
CID 62025777
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid
CID 143452149

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide (CID 143452031) is 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCCCC(F)(F)C(F)(F)F)c3c2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide?
The InChIKey is LHTFNGGQAPGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O/c1-26(2,3)38-24(19-6-9-20(29)10-7-19)22(17-35-38)25(39)36-21-11-8-18-12-15-37(23(18)16-21)14-5-4-13-27(30,31)28(32,33)34/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,36,39).
What are the key properties of 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide?
1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 143452031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).