4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide

C30H41FN2O3 — CID 169292480

IUPAC4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide
SMILESCOC[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/C30H41FN2O3/c1-18(33-28(34)24-6-4-19(16-32)14-27(24)31)25-8-9-26-23-7-5-20-15-30(35,17-36-3)13-11-21(20)22(23)10-12-29(25,26)2/h4,6,14,18,20-23,25-26,35H,5,7-13,15,17H2,1-3H3,(H,33,34)/t18-,20-,21+,22-,23-,25-,26+,29-,30-/m1/s1
InChIKeyNKEQWAALWDEJHN-BEKQMRQJSA-N
MW496.67 g/mol
LogP5.46
Rot. Bonds5

About 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide

4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide (PubChem CID 169292480) has the molecular formula C30H41FN2O3 and a molecular weight of 496.67 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide
PubChem CID169292480
Molecular FormulaC30H41FN2O3
Molecular Weight496.67 g/mol
Exact Mass496.31
IUPAC Name4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide
SMILESCOC[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/C30H41FN2O3/c1-18(33-28(34)24-6-4-19(16-32)14-27(24)31)25-8-9-26-23-7-5-20-15-30(35,17-36-3)13-11-21(20)22(23)10-12-29(25,26)2/h4,6,14,18,20-23,25-26,35H,5,7-13,15,17H2,1-3H3,(H,33,34)/t18-,20-,21+,22-,23-,25-,26+,29-,30-/m1/s1
InChIKeyNKEQWAALWDEJHN-BEKQMRQJSA-N
XLogP5.46
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide (CID 169292480) is 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide is COC[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-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide?
The InChIKey is NKEQWAALWDEJHN-BEKQMRQJSA-N. The full InChI is InChI=1S/C30H41FN2O3/c1-18(33-28(34)24-6-4-19(16-32)14-27(24)31)25-8-9-26-23-7-5-20-15-30(35,17-36-3)13-11-21(20)22(23)10-12-29(25,26)2/h4,6,14,18,20-23,25-26,35H,5,7-13,15,17H2,1-3H3,(H,33,34)/t18-,20-,21+,22-,23-,25-,26+,29-,30-/m1/s1.
What are the key properties of 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide?
4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide has a molecular weight of 496.67 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]ethyl]benzamide is sourced from PubChem (CID 169292480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).