1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone

C25H34FN3O2 — CID 156680569

IUPAC1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone
SMILES[C-]#[N+]c1cnn(CC(=O)C2[C@@H](F)CC3C4CC[C@@H]5C[C@](C)(O)CC[C@@H]5C4CC[C@@]32C)c1
InChIInChI=1S/C25H34FN3O2/c1-24(31)8-6-17-15(11-24)4-5-19-18(17)7-9-25(2)20(19)10-21(26)23(25)22(30)14-29-13-16(27-3)12-28-29/h12-13,15,17-21,23,31H,4-11,14H2,1-2H3/t15-,17+,18?,19?,20?,21+,23?,24-,25+/m1/s1
InChIKeyRBJZDNNMSBTNNV-BMFUGXAKSA-N
MW427.56 g/mol
LogP4.97
Rot. Bonds3

About 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone

1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone (PubChem CID 156680569) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone
PubChem CID156680569
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone
SMILES[C-]#[N+]c1cnn(CC(=O)C2[C@@H](F)CC3C4CC[C@@H]5C[C@](C)(O)CC[C@@H]5C4CC[C@@]32C)c1
InChIInChI=1S/C25H34FN3O2/c1-24(31)8-6-17-15(11-24)4-5-19-18(17)7-9-25(2)20(19)10-21(26)23(25)22(30)14-29-13-16(27-3)12-28-29/h12-13,15,17-21,23,31H,4-11,14H2,1-2H3/t15-,17+,18?,19?,20?,21+,23?,24-,25+/m1/s1
InChIKeyRBJZDNNMSBTNNV-BMFUGXAKSA-N
XLogP4.97
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone 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

1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
CID 156680568
1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
CID 156680619
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-(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 123942674
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,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]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,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]ethanone
CID 86293134
1-(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-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 123490840
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
1-[(3R,5R,8R,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-(4-methylsulfonylpyrazol-1-yl)ethanone
CID 86293320

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone (CID 156680569) is 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone is [C-]#[N+]c1cnn(CC(=O)C2[C@@H](F)CC3C4CC[C@@H]5C[C@](C)(O)CC[C@@H]5C4CC[C@@]32C)c1.
What is the InChIKey of 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone?
The InChIKey is RBJZDNNMSBTNNV-BMFUGXAKSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-24(31)8-6-17-15(11-24)4-5-19-18(17)7-9-25(2)20(19)10-21(26)23(25)22(30)14-29-13-16(27-3)12-28-29/h12-13,15,17-21,23,31H,4-11,14H2,1-2H3/t15-,17+,18?,19?,20?,21+,23?,24-,25+/m1/s1.
What are the key properties of 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone?
1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone has a molecular weight of 427.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,10S,13S,16S)-16-fluoro-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-(4-isocyanopyrazol-1-yl)ethanone is sourced from PubChem (CID 156680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).