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

C26H33F2N3O — CID 139407652

IUPAC1-[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
SMILESC[C@H]1CC[C@H]2[C@H](CCC3C4[C@H]5[C@@H]([C@H](C(=O)Cn6cc(C#N)cn6)[C@@]4(C)CC[C@@H]32)C5(F)F)C1
InChIInChI=1S/C26H33F2N3O/c1-14-3-5-17-16(9-14)4-6-19-18(17)7-8-25(2)21(19)23-24(26(23,27)28)22(25)20(32)13-31-12-15(10-29)11-30-31/h11-12,14,16-19,21-24H,3-9,13H2,1-2H3/t14-,16+,17-,18+,19?,21?,22-,23-,24+,25-/m0/s1
InChIKeyXCLXDWNEPQBRQJ-MJQMVGPWSA-N
MW441.57 g/mol
LogP5.33
Rot. Bonds3

About 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

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 (PubChem CID 139407652) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID139407652
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-[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
SMILESC[C@H]1CC[C@H]2[C@H](CCC3C4[C@H]5[C@@H]([C@H](C(=O)Cn6cc(C#N)cn6)[C@@]4(C)CC[C@@H]32)C5(F)F)C1
InChIInChI=1S/C26H33F2N3O/c1-14-3-5-17-16(9-14)4-6-19-18(17)7-8-25(2)21(19)23-24(26(23,27)28)22(25)20(32)13-31-12-15(10-29)11-30-31/h11-12,14,16-19,21-24H,3-9,13H2,1-2H3/t14-,16+,17-,18+,19?,21?,22-,23-,24+,25-/m0/s1
InChIKeyXCLXDWNEPQBRQJ-MJQMVGPWSA-N
XLogP5.33
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone
CID 139407681
5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
CID 146960917
1-[(2S)-2-[(1S,4bR,8S,10aS,12aS)-4,8,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155752348
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
2-[4-(trifluoromethyl)pyrazol-1-yl]-1-(3,13,15-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 139408088
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
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]sulfonimidoyl]methyl]pyrazole-4-carbonitrile
CID 155395278
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
1-[2-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-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 147742920
1-[2-[(3R,8R,9R,13S,14S)-3-hydroxy-3,13-dimethyl-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 162747356
1-[2-[(3R,8R,9R,14S)-3-hydroxy-3,13-dimethyl-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 167004299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@H]2[C@H](CCC3C4[C@H]5[C@@H]([C@H](C(=O)Cn6cc(C#N)cn6)[C@@]4(C)CC[C@@H]32)C5(F)F)C1.
What is the InChIKey of 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?
The InChIKey is XCLXDWNEPQBRQJ-MJQMVGPWSA-N. The full InChI is InChI=1S/C26H33F2N3O/c1-14-3-5-17-16(9-14)4-6-19-18(17)7-8-25(2)21(19)23-24(26(23,27)28)22(25)20(32)13-31-12-15(10-29)11-30-31/h11-12,14,16-19,21-24H,3-9,13H2,1-2H3/t14-,16+,17-,18+,19?,21?,22-,23-,24+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.57 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139407652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).