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

C26H33F4N3O — CID 155395243

IUPAC1-[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
SMILESC[C@H]1CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc(C(F)(F)F)c(C#N)n4)C3CC[C@@H]2C1
InChIInChI=1S/C26H33F4N3O/c1-15-7-10-25(27)16(11-15)3-4-17-18-5-6-20(24(18,2)9-8-19(17)25)23(34)14-33-13-21(26(28,29)30)22(12-31)32-33/h13,15-20H,3-11,14H2,1-2H3/t15-,16+,17?,18?,19?,20+,24-,25+/m0/s1
InChIKeyXZLMXBCERZSIAY-LVDLHSAXSA-N
MW479.56 g/mol
LogP6.34
Rot. Bonds3

About 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

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 (PubChem CID 155395243) has the molecular formula C26H33F4N3O and a molecular weight of 479.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155395243
Molecular FormulaC26H33F4N3O
Molecular Weight479.56 g/mol
Exact Mass479.26
IUPAC Name1-[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
SMILESC[C@H]1CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc(C(F)(F)F)c(C#N)n4)C3CC[C@@H]2C1
InChIInChI=1S/C26H33F4N3O/c1-15-7-10-25(27)16(11-15)3-4-17-18-5-6-20(24(18,2)9-8-19(17)25)23(34)14-33-13-21(26(28,29)30)22(12-31)32-33/h13,15-20H,3-11,14H2,1-2H3/t15-,16+,17?,18?,19?,20+,24-,25+/m0/s1
InChIKeyXZLMXBCERZSIAY-LVDLHSAXSA-N
XLogP6.34
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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,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
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
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
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
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
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
3-chloro-1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403394
1-[10-(methoxymethyl)-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-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
2-(5-fluoropyrazolo[3,4-c]pyridin-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 145065306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc(C(F)(F)F)c(C#N)n4)C3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is XZLMXBCERZSIAY-LVDLHSAXSA-N. The full InChI is InChI=1S/C26H33F4N3O/c1-15-7-10-25(27)16(11-15)3-4-17-18-5-6-20(24(18,2)9-8-19(17)25)23(34)14-33-13-21(26(28,29)30)22(12-31)32-33/h13,15-20H,3-11,14H2,1-2H3/t15-,16+,17?,18?,19?,20+,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.56 g/mol, XLogP of 6.34, 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,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 is sourced from PubChem (CID 155395243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).