4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide

C31H43FN2O3 — CID 169292427

IUPAC4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(C#N)cc4F)CC[C@@H]32)C1
InChIInChI=1S/C31H43FN2O3/c1-4-37-18-31(36)14-12-22-21(16-31)6-8-24-23(22)11-13-30(3)26(9-10-27(24)30)19(2)34-29(35)25-7-5-20(17-33)15-28(25)32/h5,7,15,19,21-24,26-27,36H,4,6,8-14,16,18H2,1-3H3,(H,34,35)/t19-,21-,22+,23-,24-,26-,27+,30-,31-/m1/s1
InChIKeyAJJIMMTUJNPQCL-ZGIQURNUSA-N
MW510.69 g/mol
LogP5.85
Rot. Bonds6

About 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide

4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide (PubChem CID 169292427) has the molecular formula C31H43FN2O3 and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide
PubChem CID169292427
Molecular FormulaC31H43FN2O3
Molecular Weight510.69 g/mol
Exact Mass510.33
IUPAC Name4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(C#N)cc4F)CC[C@@H]32)C1
InChIInChI=1S/C31H43FN2O3/c1-4-37-18-31(36)14-12-22-21(16-31)6-8-24-23(22)11-13-30(3)26(9-10-27(24)30)19(2)34-29(35)25-7-5-20(17-33)15-28(25)32/h5,7,15,19,21-24,26-27,36H,4,6,8-14,16,18H2,1-3H3,(H,34,35)/t19-,21-,22+,23-,24-,26-,27+,30-,31-/m1/s1
InChIKeyAJJIMMTUJNPQCL-ZGIQURNUSA-N
XLogP5.85
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide (CID 169292427) is 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC(=O)c4ccc(C#N)cc4F)CC[C@@H]32)C1.
What is the InChIKey of 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide?
The InChIKey is AJJIMMTUJNPQCL-ZGIQURNUSA-N. The full InChI is InChI=1S/C31H43FN2O3/c1-4-37-18-31(36)14-12-22-21(16-31)6-8-24-23(22)11-13-30(3)26(9-10-27(24)30)19(2)34-29(35)25-7-5-20(17-33)15-28(25)32/h5,7,15,19,21-24,26-27,36H,4,6,8-14,16,18H2,1-3H3,(H,34,35)/t19-,21-,22+,23-,24-,26-,27+,30-,31-/m1/s1.
What are the key properties of 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide?
4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide has a molecular weight of 510.69 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1R)-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]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 169292427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).