3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine

C28H37F2NO2 — CID 77405615

IUPAC3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
SMILESCC1C2CCC3C4CC=C(c5cncc(C(F)F)c5)C4(C)CCC3C2(C)CCC12OCCO2
InChIInChI=1S/C28H37F2NO2/c1-17-21-5-4-20-23-7-6-22(18-14-19(25(29)30)16-31-15-18)26(23,2)9-8-24(20)27(21,3)10-11-28(17)32-12-13-33-28/h6,14-17,20-21,23-25H,4-5,7-13H2,1-3H3
InChIKeyQHVIRUXHCRURGL-UHFFFAOYSA-N
MW457.61 g/mol
LogP7.04
Rot. Bonds2

About 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine

3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine (PubChem CID 77405615) has the molecular formula C28H37F2NO2 and a molecular weight of 457.61 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
PubChem CID77405615
Molecular FormulaC28H37F2NO2
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine
SMILESCC1C2CCC3C4CC=C(c5cncc(C(F)F)c5)C4(C)CCC3C2(C)CCC12OCCO2
InChIInChI=1S/C28H37F2NO2/c1-17-21-5-4-20-23-7-6-22(18-14-19(25(29)30)16-31-15-18)26(23,2)9-8-24(20)27(21,3)10-11-28(17)32-12-13-33-28/h6,14-17,20-21,23-25H,4-5,7-13H2,1-3H3
InChIKeyQHVIRUXHCRURGL-UHFFFAOYSA-N
XLogP7.04
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine with MolForge

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Related Compounds

N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 162172489
3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
CID 134149073
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
2,16-dimethyl-15-(5-methyl-3-pyridinyl)-5-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 123238411
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311151
2,4,10,13-tetramethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77405341
(3aR,3bS,5aS,8aS,8bS)-1,3a,5a-trimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indole
CID 53311671
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
3-[(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-2-nitroso-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]pyridine
CID 123159977

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
The IUPAC name of 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine (CID 77405615) is 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine.
What is the SMILES notation for 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
The canonical SMILES for 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine is CC1C2CCC3C4CC=C(c5cncc(C(F)F)c5)C4(C)CCC3C2(C)CCC12OCCO2.
What is the InChIKey of 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
The InChIKey is QHVIRUXHCRURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO2/c1-17-21-5-4-20-23-7-6-22(18-14-19(25(29)30)16-31-15-18)26(23,2)9-8-24(20)27(21,3)10-11-28(17)32-12-13-33-28/h6,14-17,20-21,23-25H,4-5,7-13H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine?
3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine has a molecular weight of 457.61 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(4,10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)pyridine is sourced from PubChem (CID 77405615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).