N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide

C28H32FN3O3S — CID 123426139

IUPACN-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1c1csc(NC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C28H32FN3O3S/c1-15-11-19-18-7-6-16-12-17(33)8-9-27(16,3)28(18,29)22(34)13-26(19,2)23(15)21-14-36-25(31-21)32-24(35)20-5-4-10-30-20/h4-5,8-10,12,14-15,18-19,22-23,30,34H,6-7,11,13H2,1-3H3,(H,31,32,35)
InChIKeyAWKGLQOSFUPXHI-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.42
Rot. Bonds3

About N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide

N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 123426139) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID123426139
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC NameN-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1c1csc(NC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C28H32FN3O3S/c1-15-11-19-18-7-6-16-12-17(33)8-9-27(16,3)28(18,29)22(34)13-26(19,2)23(15)21-14-36-25(31-21)32-24(35)20-5-4-10-30-20/h4-5,8-10,12,14-15,18-19,22-23,30,34H,6-7,11,13H2,1-3H3,(H,31,32,35)
InChIKeyAWKGLQOSFUPXHI-UHFFFAOYSA-N
XLogP5.42
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[4-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]benzamide
CID 118083839
(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11811331
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
CID 131698429
N-[4-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 118083770
3-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 143318240
3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
CID 18386893
(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10925673
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-[2-[3-(4-fluorophenyl)-2-oxopropyl]-1,3-thiazol-4-yl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 161052665
(9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 126561039
(8S,9R,10S,13S,14S)-9-fluoro-16-(furan-2-carbonyloxymethyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90983886
[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate
CID 123914915
2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 23250104

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (CID 123426139) is N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1c1csc(NC(=O)c2ccc[nH]2)n1.
What is the InChIKey of N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is AWKGLQOSFUPXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-15-11-19-18-7-6-16-12-17(33)8-9-27(16,3)28(18,29)22(34)13-26(19,2)23(15)21-14-36-25(31-21)32-24(35)20-5-4-10-30-20/h4-5,8-10,12,14-15,18-19,22-23,30,34H,6-7,11,13H2,1-3H3,(H,31,32,35).
What are the key properties of N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 123426139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).