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

C27H29FN6O — CID 134377401

IUPAC17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC12CCC3c4ccc(C(=O)NCCc5nn[nH]n5)cc4CCC3C1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H29FN6O/c1-27-10-8-21-20-4-3-17(26(35)30-11-9-25-31-33-34-32-25)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,35)(H,31,32,33,34)
InChIKeyTYRFBNZVTCWRRC-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.26
Rot. Bonds5

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

17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134377401) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134377401
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC12CCC3c4ccc(C(=O)NCCc5nn[nH]n5)cc4CCC3C1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H29FN6O/c1-27-10-8-21-20-4-3-17(26(35)30-11-9-25-31-33-34-32-25)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,35)(H,31,32,33,34)
InChIKeyTYRFBNZVTCWRRC-UHFFFAOYSA-N
XLogP4.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Related Compounds

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
1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 90374056
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
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 78324728
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
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
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-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 90374234
(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
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
3-[[(13S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 90374392
4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoic acid
CID 130405344

Frequently Asked Questions

What is the IUPAC name of 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 134377401) is 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is CC12CCC3c4ccc(C(=O)NCCc5nn[nH]n5)cc4CCC3C1CC=C2c1cncc(F)c1.
What is the InChIKey of 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is TYRFBNZVTCWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-27-10-8-21-20-4-3-17(26(35)30-11-9-25-31-33-34-32-25)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,35)(H,31,32,33,34).
What are the key properties of 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134377401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).