(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide

C29H32FN3O2 — CID 118677237

IUPAC(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@]12CCC3c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4CCC3C1CC=C2c1cncc(F)c1
InChIInChI=1S/C29H32FN3O2/c1-29-11-10-22-21-6-5-18(28(35)33-12-2-3-26(33)27(31)34)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-32-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H2,31,34)/t22?,23?,25?,26-,29+/m0/s1
InChIKeyFOFOHXXVEOYPBX-RSTVHVCDSA-N
MW473.59 g/mol
LogP4.86
Rot. Bonds3

About (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 118677237) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID118677237
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@]12CCC3c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4CCC3C1CC=C2c1cncc(F)c1
InChIInChI=1S/C29H32FN3O2/c1-29-11-10-22-21-6-5-18(28(35)33-12-2-3-26(33)27(31)34)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-32-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H2,31,34)/t22?,23?,25?,26-,29+/m0/s1
InChIKeyFOFOHXXVEOYPBX-RSTVHVCDSA-N
XLogP4.86
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

5-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-5-oxopentanamide
CID 152912722
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-amine
CID 118951169
17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377600
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 118687260
1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid
CID 158871763
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
4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
CID 118951638
N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide
CID 118951222
3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
CID 71542446
2-[[(13S)-13-methyl-17-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 118254286
1-(6-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 63972948
(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 90358689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide (CID 118677237) is (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide is C[C@]12CCC3c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4CCC3C1CC=C2c1cncc(F)c1.
What is the InChIKey of (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is FOFOHXXVEOYPBX-RSTVHVCDSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-29-11-10-22-21-6-5-18(28(35)33-12-2-3-26(33)27(31)34)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-32-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H2,31,34)/t22?,23?,25?,26-,29+/m0/s1.
What are the key properties of (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118677237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).