1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile

C26H36FN3O — CID 155395376

IUPAC1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile
SMILESCc1c(C#N)cnn1CC(=O)C1CCC2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@]4(F)C3CC[C@]12C
InChIInChI=1S/C26H36FN3O/c1-16-8-11-26(27)19(12-16)4-5-20-21-6-7-23(25(21,3)10-9-22(20)26)24(31)15-30-17(2)18(13-28)14-29-30/h14,16,19-23H,4-12,15H2,1-3H3/t16-,19+,20-,21?,22?,23?,25-,26+/m0/s1
InChIKeyBHPWKWIOXCVCGE-NUZOSZMQSA-N
MW425.59 g/mol
LogP5.63
Rot. Bonds3

About 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile

1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile (PubChem CID 155395376) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile
PubChem CID155395376
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile
SMILESCc1c(C#N)cnn1CC(=O)C1CCC2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@]4(F)C3CC[C@]12C
InChIInChI=1S/C26H36FN3O/c1-16-8-11-26(27)19(12-16)4-5-20-21-6-7-23(25(21,3)10-9-22(20)26)24(31)15-30-17(2)18(13-28)14-29-30/h14,16,19-23H,4-12,15H2,1-3H3/t16-,19+,20-,21?,22?,23?,25-,26+/m0/s1
InChIKeyBHPWKWIOXCVCGE-NUZOSZMQSA-N
XLogP5.63
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 139403470
1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 139403445
1-[2-[(3S,5R,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
CID 155395243
N-ethyl-1-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 155395270
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-carbonitrile
CID 134179554
2-[2-oxo-2-(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]triazole-4-carbonitrile
CID 145065287
2-(6-fluorobenzotriazol-1-yl)-1-[(3S,5R,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139403090
methane;2-pyrazolo[5,4-c]pyridin-1-yl-1-[(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]ethanone
CID 145443260
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
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
N,N'-diamino-N-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 139403492
2-(tetrazol-2-yl)-1-(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)ethanone
CID 145065088

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile (CID 155395376) is 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile is Cc1c(C#N)cnn1CC(=O)C1CCC2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@]4(F)C3CC[C@]12C.
What is the InChIKey of 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile?
The InChIKey is BHPWKWIOXCVCGE-NUZOSZMQSA-N. The full InChI is InChI=1S/C26H36FN3O/c1-16-8-11-26(27)19(12-16)4-5-20-21-6-7-23(25(21,3)10-9-22(20)26)24(31)15-30-17(2)18(13-28)14-29-30/h14,16,19-23H,4-12,15H2,1-3H3/t16-,19+,20-,21?,22?,23?,25-,26+/m0/s1.
What are the key properties of 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile?
1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile has a molecular weight of 425.59 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R,8S,10R,13S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 155395376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).