N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide

C26H28F2N2O2 — CID 137354994

IUPACN-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
SMILESC[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1ncc(F)cc1F)CC2=O
InChIInChI=1S/C26H28F2N2O2/c1-26-11-10-19-18-5-3-2-4-15(18)6-8-20(19)24(26)16(12-22(26)31)7-9-23(32)30-25-21(28)13-17(27)14-29-25/h2-5,13-14,16,19-20,24H,6-12H2,1H3,(H,29,30,32)/t16?,19?,20?,24?,26-/m1/s1
InChIKeyOAHJEMYKXFYIHB-GFVKNRJHSA-N
MW438.52 g/mol
LogP5.43
Rot. Bonds4

About N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide

N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (PubChem CID 137354994) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
PubChem CID137354994
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
SMILESC[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1ncc(F)cc1F)CC2=O
InChIInChI=1S/C26H28F2N2O2/c1-26-11-10-19-18-5-3-2-4-15(18)6-8-20(19)24(26)16(12-22(26)31)7-9-23(32)30-25-21(28)13-17(27)14-29-25/h2-5,13-14,16,19-20,24H,6-12H2,1H3,(H,29,30,32)/t16?,19?,20?,24?,26-/m1/s1
InChIKeyOAHJEMYKXFYIHB-GFVKNRJHSA-N
XLogP5.43
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide with MolForge

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Related Compounds

3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377
3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
CID 137355403
3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide
CID 137354966
N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 154999171
3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 137354613
3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)propanamide
CID 156790139
3-[(17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316012
(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154999207
4-[(13S,15R)-3-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-oxazol-2-yl)butanamide
CID 167036028
3-[(13S,15R)-4-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 90468247
3-[(13S,15R,17E)-3-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-propan-2-yl-2-pyridinyl)propanamide
CID 137355092
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide (CID 137354994) is N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide is C[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1ncc(F)cc1F)CC2=O.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
The InChIKey is OAHJEMYKXFYIHB-GFVKNRJHSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-26-11-10-19-18-5-3-2-4-15(18)6-8-20(19)24(26)16(12-22(26)31)7-9-23(32)30-25-21(28)13-17(27)14-29-25/h2-5,13-14,16,19-20,24H,6-12H2,1H3,(H,29,30,32)/t16?,19?,20?,24?,26-/m1/s1.
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide?
N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide has a molecular weight of 438.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide is sourced from PubChem (CID 137354994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).