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

C29H30F2N6O3S — CID 122686372

IUPAC8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H30F2N6O3S/c1-17-25(36(2)35-34-17)20-14-21-24(32-15-20)23-27(22(41(4,38)39)16-33-28(23)40-3)37(21)26(18-8-6-5-7-9-18)19-10-12-29(30,31)13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3/t26-/m1/s1
InChIKeyCUXLWIOSUBIFJY-AREMUKBSSA-N
MW580.66 g/mol
LogP5.52
Rot. Bonds6

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

8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686372) has the molecular formula C29H30F2N6O3S and a molecular weight of 580.66 g/mol. Its IUPAC name is 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686372
Molecular FormulaC29H30F2N6O3S
Molecular Weight580.66 g/mol
Exact Mass580.21
IUPAC Name8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H30F2N6O3S/c1-17-25(36(2)35-34-17)20-14-21-24(32-15-20)23-27(22(41(4,38)39)16-33-28(23)40-3)37(21)26(18-8-6-5-7-9-18)19-10-12-29(30,31)13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3/t26-/m1/s1
InChIKeyCUXLWIOSUBIFJY-AREMUKBSSA-N
XLogP5.52
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686372) is 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CUXLWIOSUBIFJY-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30F2N6O3S/c1-17-25(36(2)35-34-17)20-14-21-24(32-15-20)23-27(22(41(4,38)39)16-33-28(23)40-3)37(21)26(18-8-6-5-7-9-18)19-10-12-29(30,31)13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3/t26-/m1/s1.
What are the key properties of 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 580.66 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).