5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole

C31H33F2N5O3S — CID 121422500

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H33F2N5O3S/c1-5-41-26-17-23(42(4,39)40)16-24-27(26)28-25(15-22(18-34-28)29-19(2)35-36-37(29)3)38(24)30(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h6-10,15-18,21,30H,5,11-14H2,1-4H3/i2D3
InChIKeyQBCFXCQAJADGLP-BMSJAHLVSA-N
MW596.72 g/mol
LogP6.51
Rot. Bonds8

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (PubChem CID 121422500) has the molecular formula C31H33F2N5O3S and a molecular weight of 596.72 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
PubChem CID121422500
Molecular FormulaC31H33F2N5O3S
Molecular Weight596.72 g/mol
Exact Mass596.25
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H33F2N5O3S/c1-5-41-26-17-23(42(4,39)40)16-24-27(26)28-25(15-22(18-34-28)29-19(2)35-36-37(29)3)38(24)30(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h6-10,15-18,21,30H,5,11-14H2,1-4H3/i2D3
InChIKeyQBCFXCQAJADGLP-BMSJAHLVSA-N
XLogP6.51
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole 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 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (CID 121422500) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OCC)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is QBCFXCQAJADGLP-BMSJAHLVSA-N. The full InChI is InChI=1S/C31H33F2N5O3S/c1-5-41-26-17-23(42(4,39)40)16-24-27(26)28-25(15-22(18-34-28)29-19(2)35-36-37(29)3)38(24)30(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h6-10,15-18,21,30H,5,11-14H2,1-4H3/i2D3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 596.72 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).