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

C31H36FN3O2 — CID 58882503

IUPAC(8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2Cc1cccc(F)c1
InChIInChI=1S/C31H36FN3O2/c32-23-12-8-9-20(18-23)17-22-11-5-7-16-26-29(34-35(30(22)26)24-13-2-1-3-14-24)31(37)33-28-25-15-6-4-10-21(25)19-27(28)36/h4,6,8-10,12,15,18,22,24,27-28,36H,1-3,5,7,11,13-14,16-17,19H2,(H,33,37)/t22-,27+,28-/m1/s1
InChIKeyYFAUASOABRGDBH-KKVCJECGSA-N
MW501.65 g/mol
LogP5.97
Rot. Bonds5

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

(8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882503) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882503
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name(8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2Cc1cccc(F)c1
InChIInChI=1S/C31H36FN3O2/c32-23-12-8-9-20(18-23)17-22-11-5-7-16-26-29(34-35(30(22)26)24-13-2-1-3-14-24)31(37)33-28-25-15-6-4-10-21(25)19-27(28)36/h4,6,8-10,12,15,18,22,24,27-28,36H,1-3,5,7,11,13-14,16-17,19H2,(H,33,37)/t22-,27+,28-/m1/s1
InChIKeyYFAUASOABRGDBH-KKVCJECGSA-N
XLogP5.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 58882557
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
CID 161238200
2-(3-fluorophenyl)-N-[2-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]acetamide
CID 136512279
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123882049
ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 158792647
N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 59457435
[(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 66647533
3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107216797
(2R,3R,4R,5R)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
CID 11331426
(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 87636272
N-(2-adamantyl)-8-[(3-chlorophenyl)methyl]-1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;N-[1-(1-adamantyl)ethyl]-8-[(3-chlorophenyl)methyl]-1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(2-chlorophenyl)methyl]-1-cyclohexyl-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 159878644

Frequently Asked Questions

What is the IUPAC name of (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 58882503) is (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1nn(C2CCCCC2)c2c1CCCC[C@@H]2Cc1cccc(F)c1.
What is the InChIKey of (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is YFAUASOABRGDBH-KKVCJECGSA-N. The full InChI is InChI=1S/C31H36FN3O2/c32-23-12-8-9-20(18-23)17-22-11-5-7-16-26-29(34-35(30(22)26)24-13-2-1-3-14-24)31(37)33-28-25-15-6-4-10-21(25)19-27(28)36/h4,6,8-10,12,15,18,22,24,27-28,36H,1-3,5,7,11,13-14,16-17,19H2,(H,33,37)/t22-,27+,28-/m1/s1.
What are the key properties of (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
(8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-1-cyclohexyl-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).