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

C30H40FN3O — CID 11540207

IUPAC7-cyclohexyl-1-(4-fluorophenyl)-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)c2c1CCCC2C1CCCCC1
InChIInChI=1S/C30H40FN3O/c1-29(2)20-16-17-30(3,18-20)28(29)32-27(35)25-24-11-7-10-23(19-8-5-4-6-9-19)26(24)34(33-25)22-14-12-21(31)13-15-22/h12-15,19-20,23,28H,4-11,16-18H2,1-3H3,(H,32,35)
InChIKeyRRXQJQNRJMQDIX-UHFFFAOYSA-N
MW477.67 g/mol
LogP6.96
Rot. Bonds4

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

7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 11540207) has the molecular formula C30H40FN3O and a molecular weight of 477.67 g/mol. Its IUPAC name is 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID11540207
Molecular FormulaC30H40FN3O
Molecular Weight477.67 g/mol
Exact Mass477.32
IUPAC Name7-cyclohexyl-1-(4-fluorophenyl)-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)c2c1CCCC2C1CCCCC1
InChIInChI=1S/C30H40FN3O/c1-29(2)20-16-17-30(3,18-20)28(29)32-27(35)25-24-11-7-10-23(19-8-5-4-6-9-19)26(24)34(33-25)22-14-12-21(31)13-15-22/h12-15,19-20,23,28H,4-11,16-18H2,1-3H3,(H,32,35)
InChIKeyRRXQJQNRJMQDIX-UHFFFAOYSA-N
XLogP6.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 11540207) is 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 7-cyclohexyl-1-(4-fluorophenyl)-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)c2c1CCCC2C1CCCCC1.
What is the InChIKey of 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is RRXQJQNRJMQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O/c1-29(2)20-16-17-30(3,18-20)28(29)32-27(35)25-24-11-7-10-23(19-8-5-4-6-9-19)26(24)34(33-25)22-14-12-21(31)13-15-22/h12-15,19-20,23,28H,4-11,16-18H2,1-3H3,(H,32,35).
What are the key properties of 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 11540207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).