1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C32H38FN3O — CID 59836330

IUPAC1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1
InChIInChI=1S/C32H38FN3O/c1-31(2)23-18-19-32(3,20-23)30(31)34-29(37)27-26-11-7-10-22(13-12-21-8-5-4-6-9-21)28(26)36(35-27)25-16-14-24(33)15-17-25/h4-6,8-9,14-17,22-23,30H,7,10-13,18-20H2,1-3H3,(H,34,37)
InChIKeyZRUCMPFWCHAXET-UHFFFAOYSA-N
MW499.67 g/mol
LogP7.01
Rot. Bonds6

About 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 59836330) has the molecular formula C32H38FN3O and a molecular weight of 499.67 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID59836330
Molecular FormulaC32H38FN3O
Molecular Weight499.67 g/mol
Exact Mass499.30
IUPAC Name1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1
InChIInChI=1S/C32H38FN3O/c1-31(2)23-18-19-32(3,20-23)30(31)34-29(37)27-26-11-7-10-22(13-12-21-8-5-4-6-9-21)28(26)36(35-27)25-16-14-24(33)15-17-25/h4-6,8-9,14-17,22-23,30H,7,10-13,18-20H2,1-3H3,(H,34,37)
InChIKeyZRUCMPFWCHAXET-UHFFFAOYSA-N
XLogP7.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 59836330) is 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CC12CCC(C1)C(C)(C)C2NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is ZRUCMPFWCHAXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O/c1-31(2)23-18-19-32(3,20-23)30(31)34-29(37)27-26-11-7-10-22(13-12-21-8-5-4-6-9-21)28(26)36(35-27)25-16-14-24(33)15-17-25/h4-6,8-9,14-17,22-23,30H,7,10-13,18-20H2,1-3H3,(H,34,37).
What are the key properties of 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 499.67 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-(2-phenylethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 59836330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).