2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone

C28H41F2N3O2 — CID 163424852

IUPAC2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
SMILESCNN(CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C)c1cc(F)ccc1N
InChIInChI=1S/C28H41F2N3O2/c1-27-11-9-20-19-10-12-28(35,16-29)14-17(19)3-5-21(20)22(27)6-7-23(27)26(34)15-33(32-2)25-13-18(30)4-8-24(25)31/h4,8,13,17,19-23,32,35H,3,5-7,9-12,14-16,31H2,1-2H3/t17-,19+,20-,21-,22+,23-,27+,28-/m1/s1
InChIKeyALPIWDVXLWGGEN-QXRDIQQYSA-N
MW489.65 g/mol
LogP4.89
Rot. Bonds6

About 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone

2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone (PubChem CID 163424852) has the molecular formula C28H41F2N3O2 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone.

Molecular Properties

Compound Name2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
PubChem CID163424852
Molecular FormulaC28H41F2N3O2
Molecular Weight489.65 g/mol
Exact Mass489.32
IUPAC Name2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
SMILESCNN(CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C)c1cc(F)ccc1N
InChIInChI=1S/C28H41F2N3O2/c1-27-11-9-20-19-10-12-28(35,16-29)14-17(19)3-5-21(20)22(27)6-7-23(27)26(34)15-33(32-2)25-13-18(30)4-8-24(25)31/h4,8,13,17,19-23,32,35H,3,5-7,9-12,14-16,31H2,1-2H3/t17-,19+,20-,21-,22+,23-,27+,28-/m1/s1
InChIKeyALPIWDVXLWGGEN-QXRDIQQYSA-N
XLogP4.89
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone?
The IUPAC name of 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone (CID 163424852) is 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone.
What is the SMILES notation for 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone?
The canonical SMILES for 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone is CNN(CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C)c1cc(F)ccc1N.
What is the InChIKey of 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone?
The InChIKey is ALPIWDVXLWGGEN-QXRDIQQYSA-N. The full InChI is InChI=1S/C28H41F2N3O2/c1-27-11-9-20-19-10-12-28(35,16-29)14-17(19)3-5-21(20)22(27)6-7-23(27)26(34)15-33(32-2)25-13-18(30)4-8-24(25)31/h4,8,13,17,19-23,32,35H,3,5-7,9-12,14-16,31H2,1-2H3/t17-,19+,20-,21-,22+,23-,27+,28-/m1/s1.
What are the key properties of 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone?
2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone has a molecular weight of 489.65 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone is sourced from PubChem (CID 163424852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).