1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C32H36F3N3O — CID 25025015

IUPAC1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)[C@H]2NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C32H36F3N3O/c1-31(2)21-13-14-32(3,18-21)30(31)36-29(39)27-24-10-5-4-8-20(15-19-7-6-9-22(33)16-19)28(24)38(37-27)26-12-11-23(34)17-25(26)35/h6-7,9,11-12,16-17,20-21,30H,4-5,8,10,13-15,18H2,1-3H3,(H,36,39)/t20?,21?,30-,32?/m1/s1
InChIKeyQJFLGJGXIALCPH-UQKFXCHMSA-N
MW535.65 g/mol
LogP7.29
Rot. Bonds5

About 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 25025015) has the molecular formula C32H36F3N3O and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID25025015
Molecular FormulaC32H36F3N3O
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)[C@H]2NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C32H36F3N3O/c1-31(2)21-13-14-32(3,18-21)30(31)36-29(39)27-24-10-5-4-8-20(15-19-7-6-9-22(33)16-19)28(24)38(37-27)26-12-11-23(34)17-25(26)35/h6-7,9,11-12,16-17,20-21,30H,4-5,8,10,13-15,18H2,1-3H3,(H,36,39)/t20?,21?,30-,32?/m1/s1
InChIKeyQJFLGJGXIALCPH-UQKFXCHMSA-N
XLogP7.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 25025015) is 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CC12CCC(C1)C(C)(C)[C@H]2NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is QJFLGJGXIALCPH-UQKFXCHMSA-N. The full InChI is InChI=1S/C32H36F3N3O/c1-31(2)21-13-14-32(3,18-21)30(31)36-29(39)27-24-10-5-4-8-20(15-19-7-6-9-22(33)16-19)28(24)38(37-27)26-12-11-23(34)17-25(26)35/h6-7,9,11-12,16-17,20-21,30H,4-5,8,10,13-15,18H2,1-3H3,(H,36,39)/t20?,21?,30-,32?/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 25025015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).