17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C29H35FN2O2 — CID 134377791

IUPAC17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC(C)(CO)CNC(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncc(F)c3)=CCC12
InChIInChI=1S/C29H35FN2O2/c1-28(2,17-33)16-32-27(34)19-5-6-22-18(12-19)4-7-24-23(22)10-11-29(3)25(8-9-26(24)29)20-13-21(30)15-31-14-20/h5-6,8,12-15,23-24,26,33H,4,7,9-11,16-17H2,1-3H3,(H,32,34)
InChIKeyUWSNJJGCVMJPQT-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.52
Rot. Bonds5

About 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134377791) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134377791
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC(C)(CO)CNC(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncc(F)c3)=CCC12
InChIInChI=1S/C29H35FN2O2/c1-28(2,17-33)16-32-27(34)19-5-6-22-18(12-19)4-7-24-23(22)10-11-29(3)25(8-9-26(24)29)20-13-21(30)15-31-14-20/h5-6,8,12-15,23-24,26,33H,4,7,9-11,16-17H2,1-3H3,(H,32,34)
InChIKeyUWSNJJGCVMJPQT-UHFFFAOYSA-N
XLogP5.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 134377791) is 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is CC(C)(CO)CNC(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncc(F)c3)=CCC12.
What is the InChIKey of 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is UWSNJJGCVMJPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-28(2,17-33)16-32-27(34)19-5-6-22-18(12-19)4-7-24-23(22)10-11-29(3)25(8-9-26(24)29)20-13-21(30)15-31-14-20/h5-6,8,12-15,23-24,26,33H,4,7,9-11,16-17H2,1-3H3,(H,32,34).
What are the key properties of 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 462.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).