8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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

C28H28F3N7O3S — CID 138403637

IUPAC8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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)cc1n2C(c1ncccc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C28H28F3N7O3S/c1-15-24(37(2)36-35-15)17-12-19-23(33-13-17)21-26(20(42(4,39)40)14-34-27(21)41-3)38(19)25(22-18(29)6-5-11-32-22)16-7-9-28(30,31)10-8-16/h5-6,11-14,16,25H,7-10H2,1-4H3
InChIKeyOBYFKVCOHBGFAN-UHFFFAOYSA-N
MW599.64 g/mol
LogP5.05
Rot. Bonds6

About 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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 138403637) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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 CID138403637
Molecular FormulaC28H28F3N7O3S
Molecular Weight599.64 g/mol
Exact Mass599.19
IUPAC Name8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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)cc1n2C(c1ncccc1F)C1CCC(F)(F)CC1
InChIInChI=1S/C28H28F3N7O3S/c1-15-24(37(2)36-35-15)17-12-19-23(33-13-17)21-26(20(42(4,39)40)14-34-27(21)41-3)38(19)25(22-18(29)6-5-11-32-22)16-7-9-28(30,31)10-8-16/h5-6,11-14,16,25H,7-10H2,1-4H3
InChIKeyOBYFKVCOHBGFAN-UHFFFAOYSA-N
XLogP5.05
TPSA117.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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 138403637) is 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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)cc1n2C(c1ncccc1F)C1CCC(F)(F)CC1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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 OBYFKVCOHBGFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c1-15-24(37(2)36-35-15)17-12-19-23(33-13-17)21-26(20(42(4,39)40)14-34-27(21)41-3)38(19)25(22-18(29)6-5-11-32-22)16-7-9-28(30,31)10-8-16/h5-6,11-14,16,25H,7-10H2,1-4H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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 599.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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 138403637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).