5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide

C27H39FN2O2 — CID 167349911

IUPAC5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(F)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H39FN2O2/c1-16(30-25(31)24-9-5-18(28)15-29-24)22-7-8-23-21-6-4-17-14-26(2,32)12-10-19(17)20(21)11-13-27(22,23)3/h5,9,15-17,19-23,32H,4,6-8,10-14H2,1-3H3,(H,30,31)/t16-,17-,19+,20-,21-,22-,23+,26-,27-/m1/s1
InChIKeyQUYUHEHNWLHJAM-DQVNZZFFSA-N
MW442.62 g/mol
LogP5.36
Rot. Bonds3

About 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide

5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide (PubChem CID 167349911) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide
PubChem CID167349911
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(F)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H39FN2O2/c1-16(30-25(31)24-9-5-18(28)15-29-24)22-7-8-23-21-6-4-17-14-26(2,32)12-10-19(17)20(21)11-13-27(22,23)3/h5,9,15-17,19-23,32H,4,6-8,10-14H2,1-3H3,(H,30,31)/t16-,17-,19+,20-,21-,22-,23+,26-,27-/m1/s1
InChIKeyQUYUHEHNWLHJAM-DQVNZZFFSA-N
XLogP5.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide (CID 167349911) is 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide is C[C@@H](NC(=O)c1ccc(F)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide?
The InChIKey is QUYUHEHNWLHJAM-DQVNZZFFSA-N. The full InChI is InChI=1S/C27H39FN2O2/c1-16(30-25(31)24-9-5-18(28)15-29-24)22-7-8-23-21-6-4-17-14-26(2,32)12-10-19(17)20(21)11-13-27(22,23)3/h5,9,15-17,19-23,32H,4,6-8,10-14H2,1-3H3,(H,30,31)/t16-,17-,19+,20-,21-,22-,23+,26-,27-/m1/s1.
What are the key properties of 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide?
5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide has a molecular weight of 442.62 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1R)-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]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 167349911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).