(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol

C36H42F3N7O4S — CID 171568130

IUPAC(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(O[C@@H](C)[C@@H]4CCCN4C)nc(N4CCOC[C@@](C)(O)C4)c23)c1C(F)(F)F
InChIInChI=1S/C36H42F3N7O4S/c1-20-16-25-23(17-41-46(25)26-9-5-6-14-49-26)27(29(20)36(37,38)39)30-31-22(10-11-40-30)28-32(45-13-15-48-19-35(3,47)18-45)42-34(43-33(28)51-31)50-21(2)24-8-7-12-44(24)4/h10-11,16-17,21,24,26,47H,5-9,12-15,18-19H2,1-4H3/t21-,24-,26?,35-/m0/s1
InChIKeyCHWHQBNLGWWVDF-APWJBSCZSA-N
MW725.84 g/mol
LogP6.73
Rot. Bonds6

About (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol

(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol (PubChem CID 171568130) has the molecular formula C36H42F3N7O4S and a molecular weight of 725.84 g/mol. Its IUPAC name is (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
PubChem CID171568130
Molecular FormulaC36H42F3N7O4S
Molecular Weight725.84 g/mol
Exact Mass725.30
IUPAC Name(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(O[C@@H](C)[C@@H]4CCCN4C)nc(N4CCOC[C@@](C)(O)C4)c23)c1C(F)(F)F
InChIInChI=1S/C36H42F3N7O4S/c1-20-16-25-23(17-41-46(25)26-9-5-6-14-49-26)27(29(20)36(37,38)39)30-31-22(10-11-40-30)28-32(45-13-15-48-19-35(3,47)18-45)42-34(43-33(28)51-31)50-21(2)24-8-7-12-44(24)4/h10-11,16-17,21,24,26,47H,5-9,12-15,18-19H2,1-4H3/t21-,24-,26?,35-/m0/s1
InChIKeyCHWHQBNLGWWVDF-APWJBSCZSA-N
XLogP6.73
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol (CID 171568130) is (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol is Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(O[C@@H](C)[C@@H]4CCCN4C)nc(N4CCOC[C@@](C)(O)C4)c23)c1C(F)(F)F.
What is the InChIKey of (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol?
The InChIKey is CHWHQBNLGWWVDF-APWJBSCZSA-N. The full InChI is InChI=1S/C36H42F3N7O4S/c1-20-16-25-23(17-41-46(25)26-9-5-6-14-49-26)27(29(20)36(37,38)39)30-31-22(10-11-40-30)28-32(45-13-15-48-19-35(3,47)18-45)42-34(43-33(28)51-31)50-21(2)24-8-7-12-44(24)4/h10-11,16-17,21,24,26,47H,5-9,12-15,18-19H2,1-4H3/t21-,24-,26?,35-/m0/s1.
What are the key properties of (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol?
(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol has a molecular weight of 725.84 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 171568130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).