N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide

C40H48F3N5O8 — CID 177015736

IUPACN-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
SMILESC[C@]12CCC3c4ccc(O)cc4CC[C@@]3(C)[C@@H]1CC[C@@]2(O)CCCNC(=O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1
InChIInChI=1S/C40H48F3N5O8/c1-36-15-11-22-19-23(49)7-8-24(22)25(36)12-16-37(2)27(36)13-17-39(37,53)14-4-18-44-34(52)26-9-10-30(48-47-26)54-20-38-21-55-35(56-38)31(32(50)33(38)51)46-29-6-3-5-28(45-29)40(41,42)43/h3,5-10,19,25,27,31-33,35,49-51,53H,4,11-18,20-21H2,1-2H3,(H,44,52)(H,45,46)/t25?,27-,31+,32+,33+,35-,36+,37-,38-,39-/m0/s1
InChIKeyOLYXUIHIWFYHBD-QCRCUCRRSA-N
MW783.85 g/mol
LogP4.49
Rot. Bonds10

About N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide

N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide (PubChem CID 177015736) has the molecular formula C40H48F3N5O8 and a molecular weight of 783.85 g/mol. Its IUPAC name is N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
PubChem CID177015736
Molecular FormulaC40H48F3N5O8
Molecular Weight783.85 g/mol
Exact Mass783.35
IUPAC NameN-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide
SMILESC[C@]12CCC3c4ccc(O)cc4CC[C@@]3(C)[C@@H]1CC[C@@]2(O)CCCNC(=O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1
InChIInChI=1S/C40H48F3N5O8/c1-36-15-11-22-19-23(49)7-8-24(22)25(36)12-16-37(2)27(36)13-17-39(37,53)14-4-18-44-34(52)26-9-10-30(48-47-26)54-20-38-21-55-35(56-38)31(32(50)33(38)51)46-29-6-3-5-28(45-29)40(41,42)43/h3,5-10,19,25,27,31-33,35,49-51,53H,4,11-18,20-21H2,1-2H3,(H,44,52)(H,45,46)/t25?,27-,31+,32+,33+,35-,36+,37-,38-,39-/m0/s1
InChIKeyOLYXUIHIWFYHBD-QCRCUCRRSA-N
XLogP4.49
TPSA188.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.85
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953603
(1S,2R,3R,4R,5S)-1-[[3-[[3-(cyclopentylmethyl)cyclopentyl]methyl]cyclobutyl]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221915
N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]-4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]benzamide
CID 177015282
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
CID 176953285
2-bromo-N-[3-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide
CID 90805856
N-[3-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)propyl]-6-methoxypyridazine-3-carboxamide
CID 177015250
(1S,2R,3R,4R,5S)-1-[4-[3-(2-cyclobutylethyl)cyclopentyl]cyclohexyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221426
N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
1-(2-methoxyethyl)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]cyclopropane-1-carboxamide
CID 162369129
6-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-N-(oxan-4-yl)pyridazine-3-carboxamide
CID 134588508
(1S,2R,3R,5S)-1-propan-2-yl-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 177015851

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide?
The IUPAC name of N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide (CID 177015736) is N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide?
The canonical SMILES for N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide is C[C@]12CCC3c4ccc(O)cc4CC[C@@]3(C)[C@@H]1CC[C@@]2(O)CCCNC(=O)c1ccc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)nn1.
What is the InChIKey of N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide?
The InChIKey is OLYXUIHIWFYHBD-QCRCUCRRSA-N. The full InChI is InChI=1S/C40H48F3N5O8/c1-36-15-11-22-19-23(49)7-8-24(22)25(36)12-16-37(2)27(36)13-17-39(37,53)14-4-18-44-34(52)26-9-10-30(48-47-26)54-20-38-21-55-35(56-38)31(32(50)33(38)51)46-29-6-3-5-28(45-29)40(41,42)43/h3,5-10,19,25,27,31-33,35,49-51,53H,4,11-18,20-21H2,1-2H3,(H,44,52)(H,45,46)/t25?,27-,31+,32+,33+,35-,36+,37-,38-,39-/m0/s1.
What are the key properties of N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide?
N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide has a molecular weight of 783.85 g/mol, XLogP of 4.49, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R,13S,14S,17R)-3,17-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propyl]-6-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyridazine-3-carboxamide is sourced from PubChem (CID 177015736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).