8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C58H58F4N10O4S2 — CID 158257238

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C29H29F2N5O2S/c2*1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h2*4-8,13-17,20,27H,9-12H2,1-3H3
InChIKeyGHKWGZPITYAGCE-UHFFFAOYSA-N
MW1099.29 g/mol
LogP12.22
Rot. Bonds10

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 158257238) has the molecular formula C58H58F4N10O4S2 and a molecular weight of 1099.29 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID158257238
Molecular FormulaC58H58F4N10O4S2
Molecular Weight1099.29 g/mol
Exact Mass1098.40
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C29H29F2N5O2S/c2*1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h2*4-8,13-17,20,27H,9-12H2,1-3H3
InChIKeyGHKWGZPITYAGCE-UHFFFAOYSA-N
XLogP12.22
TPSA165.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.29
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

US9725449, Example 122
CID 122686378
US9725449, Example 126
CID 122687190
US9725449, Example 124
CID 122687277
Bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
CID 139112601
dioxidanium;zinc;bis(acetonitrile);bis((E)-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]-N-[(E)-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethylideneamino]ethanimine);bis(trifluoromethanesulfonate)
CID 168345157
Copper;oxidanium;acetonitrile;bis(3-phenyl-1-pyridin-2-ylimidazo[1,5-a]pyridine);bis(trifluoromethanesulfonate)
CID 168348926
1-[[3-Fluoro-5-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyridin-2-yl]methyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine
CID 60196711
3-[4-Methyl-1-(4-methylsulfonylphenyl)imidazol-2-yl]pyridine;4-methyl-3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;4-[2-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 88342735
2-[3-Ethylsulfonyl-5-(4-ethylsulfonylphenyl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656836
5-[(4,4-Difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethylimidazol-4-yl)-7-methylsulfonylpyrido[3,2-b]indole
CID 122659465
8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 122694910
8-Ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
CID 129100091

Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 158257238) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is GHKWGZPITYAGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29F2N5O2S/c2*1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h2*4-8,13-17,20,27H,9-12H2,1-3H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 1099.29 g/mol, XLogP of 12.22, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 158257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).