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

C32H35F2N7O3S — CID 122687275

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOC1CN(c2ncc(S(C)(=O)=O)c3c2c2ncc(-c4c(C)nnn4C)cc2n3C(c2ccccc2)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C32H35F2N7O3S/c1-19-28(39(2)38-37-19)22-14-24-27(35-15-22)26-30(25(45(4,42)43)16-36-31(26)40-17-23(18-40)44-3)41(24)29(20-8-6-5-7-9-20)21-10-12-32(33,34)13-11-21/h5-9,14-16,21,23,29H,10-13,17-18H2,1-4H3
InChIKeyJDUJKCZHTKIQIG-UHFFFAOYSA-N
MW635.74 g/mol
LogP5.34
Rot. Bonds7

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122687275) has the molecular formula C32H35F2N7O3S and a molecular weight of 635.74 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122687275
Molecular FormulaC32H35F2N7O3S
Molecular Weight635.74 g/mol
Exact Mass635.25
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOC1CN(c2ncc(S(C)(=O)=O)c3c2c2ncc(-c4c(C)nnn4C)cc2n3C(c2ccccc2)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C32H35F2N7O3S/c1-19-28(39(2)38-37-19)22-14-24-27(35-15-22)26-30(25(45(4,42)43)16-36-31(26)40-17-23(18-40)44-3)41(24)29(20-8-6-5-7-9-20)21-10-12-32(33,34)13-11-21/h5-9,14-16,21,23,29H,10-13,17-18H2,1-4H3
InChIKeyJDUJKCZHTKIQIG-UHFFFAOYSA-N
XLogP5.34
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122687275) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COC1CN(c2ncc(S(C)(=O)=O)c3c2c2ncc(-c4c(C)nnn4C)cc2n3C(c2ccccc2)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JDUJKCZHTKIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O3S/c1-19-28(39(2)38-37-19)22-14-24-27(35-15-22)26-30(25(45(4,42)43)16-36-31(26)40-17-23(18-40)44-3)41(24)29(20-8-6-5-7-9-20)21-10-12-32(33,34)13-11-21/h5-9,14-16,21,23,29H,10-13,17-18H2,1-4H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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 635.74 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-13-(3-methoxyazetidin-1-yl)-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 122687275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).