2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone

C31H42F2N2O2 — CID 162620354

IUPAC2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
SMILESC[C@H]1CCC2[C@H]3CC[C@]4(C)C(C(=O)Cn5cc(C(=O)C6CC(F)(F)C6)cn5)C5C[C@H]5C4C3CCC2(C)C1
InChIInChI=1S/C31H42F2N2O2/c1-17-4-5-24-20-7-9-30(3)26(21(20)6-8-29(24,2)11-17)22-10-23(22)27(30)25(36)16-35-15-19(14-34-35)28(37)18-12-31(32,33)13-18/h14-15,17-18,20-24,26-27H,4-13,16H2,1-3H3/t17-,20-,21?,22+,23?,24?,26?,27?,29?,30-/m0/s1
InChIKeyQFZGNEMEIKVWFK-TTWIAZFZSA-N
MW512.69 g/mol
LogP6.83
Rot. Bonds5

About 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone

2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone (PubChem CID 162620354) has the molecular formula C31H42F2N2O2 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone.

Molecular Properties

Compound Name2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
PubChem CID162620354
Molecular FormulaC31H42F2N2O2
Molecular Weight512.69 g/mol
Exact Mass512.32
IUPAC Name2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
SMILESC[C@H]1CCC2[C@H]3CC[C@]4(C)C(C(=O)Cn5cc(C(=O)C6CC(F)(F)C6)cn5)C5C[C@H]5C4C3CCC2(C)C1
InChIInChI=1S/C31H42F2N2O2/c1-17-4-5-24-20-7-9-30(3)26(21(20)6-8-29(24,2)11-17)22-10-23(22)27(30)25(36)16-35-15-19(14-34-35)28(37)18-12-31(32,33)13-18/h14-15,17-18,20-24,26-27H,4-13,16H2,1-3H3/t17-,20-,21?,22+,23?,24?,26?,27?,29?,30-/m0/s1
InChIKeyQFZGNEMEIKVWFK-TTWIAZFZSA-N
XLogP6.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone with MolForge

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Related Compounds

1-[2-[(3S,5R,8S,10R,13R,17S)-3,5-dimethyl-1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155751490
2-(4-chloropyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 139408249
2-(4-ethylpyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 156680580
1-[14-(methoxymethyl)-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155396283
1-[2-[(1R,3S,5R,6S,7S,10R,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407652
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167539581
ethane;N-methyl-1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carboxamide
CID 145065045
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]-3-methylpyrazole-4-carbonitrile
CID 155385044
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carboxylic acid
CID 145065269
carbonic acid;1-[2-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;ethane
CID 156845765
3-cyclopropyl-1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407734

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The IUPAC name of 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone (CID 162620354) is 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone.
What is the SMILES notation for 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The canonical SMILES for 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone is C[C@H]1CCC2[C@H]3CC[C@]4(C)C(C(=O)Cn5cc(C(=O)C6CC(F)(F)C6)cn5)C5C[C@H]5C4C3CCC2(C)C1.
What is the InChIKey of 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The InChIKey is QFZGNEMEIKVWFK-TTWIAZFZSA-N. The full InChI is InChI=1S/C31H42F2N2O2/c1-17-4-5-24-20-7-9-30(3)26(21(20)6-8-29(24,2)11-17)22-10-23(22)27(30)25(36)16-35-15-19(14-34-35)28(37)18-12-31(32,33)13-18/h14-15,17-18,20-24,26-27H,4-13,16H2,1-3H3/t17-,20-,21?,22+,23?,24?,26?,27?,29?,30-/m0/s1.
What are the key properties of 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone has a molecular weight of 512.69 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorocyclobutanecarbonyl)pyrazol-1-yl]-1-[(3R,7S,10S,14S)-7,14,16-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone is sourced from PubChem (CID 162620354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).