(8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C33H40FN3O2 — CID 145479696

IUPAC(8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NC[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2CCc1ccc(F)cc1
InChIInChI=1S/C33H40FN3O2/c34-25-18-15-22(16-19-25)14-17-23-8-4-7-13-28-31(36-37(32(23)28)26-10-2-1-3-11-26)33(39)35-21-29-27-12-6-5-9-24(27)20-30(29)38/h5-6,9,12,15-16,18-19,23,26,29-30,38H,1-4,7-8,10-11,13-14,17,20-21H2,(H,35,39)/t23-,29-,30+/m1/s1
InChIKeyUVTVDIHCHBVCLA-NWSMARCJSA-N
MW529.70 g/mol
LogP6.40
Rot. Bonds7

About (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

(8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 145479696) has the molecular formula C33H40FN3O2 and a molecular weight of 529.70 g/mol. Its IUPAC name is (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID145479696
Molecular FormulaC33H40FN3O2
Molecular Weight529.70 g/mol
Exact Mass529.31
IUPAC Name(8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NC[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2CCc1ccc(F)cc1
InChIInChI=1S/C33H40FN3O2/c34-25-18-15-22(16-19-25)14-17-23-8-4-7-13-28-31(36-37(32(23)28)26-10-2-1-3-11-26)33(39)35-21-29-27-12-6-5-9-24(27)20-30(29)38/h5-6,9,12,15-16,18-19,23,26,29-30,38H,1-4,7-8,10-11,13-14,17,20-21H2,(H,35,39)/t23-,29-,30+/m1/s1
InChIKeyUVTVDIHCHBVCLA-NWSMARCJSA-N
XLogP6.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 145479696) is (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(NC[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2CCc1ccc(F)cc1.
What is the InChIKey of (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is UVTVDIHCHBVCLA-NWSMARCJSA-N. The full InChI is InChI=1S/C33H40FN3O2/c34-25-18-15-22(16-19-25)14-17-23-8-4-7-13-28-31(36-37(32(23)28)26-10-2-1-3-11-26)33(39)35-21-29-27-12-6-5-9-24(27)20-30(29)38/h5-6,9,12,15-16,18-19,23,26,29-30,38H,1-4,7-8,10-11,13-14,17,20-21H2,(H,35,39)/t23-,29-,30+/m1/s1.
What are the key properties of (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
(8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 529.70 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-1-cyclohexyl-8-[2-(4-fluorophenyl)ethyl]-N-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 145479696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).