2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C28H40F2N2O2 — CID 130354408

IUPAC2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CNc4ccc(F)c(F)c4N)CC[C@@H]32)C1
InChIInChI=1S/C28H40F2N2O2/c1-26(34)12-13-27(2)16(14-26)4-5-17-18-6-7-20(28(18,3)11-10-19(17)27)23(33)15-32-22-9-8-21(29)24(30)25(22)31/h8-9,16-20,32,34H,4-7,10-15,31H2,1-3H3/t16-,17-,18-,19-,20+,26+,27-,28-/m0/s1
InChIKeyTXDLRXMKSKXPEX-MWJJQOQKSA-N
MW474.64 g/mol
LogP5.94
Rot. Bonds4

About 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 130354408) has the molecular formula C28H40F2N2O2 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID130354408
Molecular FormulaC28H40F2N2O2
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CNc4ccc(F)c(F)c4N)CC[C@@H]32)C1
InChIInChI=1S/C28H40F2N2O2/c1-26(34)12-13-27(2)16(14-26)4-5-17-18-6-7-20(28(18,3)11-10-19(17)27)23(33)15-32-22-9-8-21(29)24(30)25(22)31/h8-9,16-20,32,34H,4-7,10-15,31H2,1-3H3/t16-,17-,18-,19-,20+,26+,27-,28-/m0/s1
InChIKeyTXDLRXMKSKXPEX-MWJJQOQKSA-N
XLogP5.94
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-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

US20230322846, Example 505
CID 146660107
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56675360
(4R)-N-(3-fluorophenyl)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 166627353
US20230322846, Example 76
CID 146628172
(3S,10R,13R,14S,17S)-N-[2-(tert-butylamino)-2-oxo-ethyl]-N-(4-fluorophenyl)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 71597299
(2S,3S)-3-methyl-N-phenyl-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanamide
CID 171353383
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
CID 117663824
2-(5,6-difluoro-2,3-dihydrobenzotriazol-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 117663950
2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 121292123
2-(5-fluoro-2,3-dihydrobenzotriazol-1-yl)-1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 123414096
1-[6-[3-(Difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
CID 123565444
2-(5,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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)ethanone
CID 123680575

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 130354408) is 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CNc4ccc(F)c(F)c4N)CC[C@@H]32)C1.
What is the InChIKey of 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is TXDLRXMKSKXPEX-MWJJQOQKSA-N. The full InChI is InChI=1S/C28H40F2N2O2/c1-26(34)12-13-27(2)16(14-26)4-5-17-18-6-7-20(28(18,3)11-10-19(17)27)23(33)15-32-22-9-8-21(29)24(30)25(22)31/h8-9,16-20,32,34H,4-7,10-15,31H2,1-3H3/t16-,17-,18-,19-,20+,26+,27-,28-/m0/s1.
What are the key properties of 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 474.64 g/mol, XLogP of 5.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,4-difluoroanilino)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 130354408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).