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

C29H28F3N5O2S — CID 121422495

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(F)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H28F3N5O2S/c1-17-27(36(2)35-34-17)20-13-24-26(33-16-20)25-22(30)14-21(40(3,38)39)15-23(25)37(24)28(18-7-5-4-6-8-18)19-9-11-29(31,32)12-10-19/h4-8,13-16,19,28H,9-12H2,1-3H3/i1D3
InChIKeyOMKFZMBOECVTDE-FIBGUPNXSA-N
MW570.66 g/mol
LogP6.25
Rot. Bonds6

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

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (PubChem CID 121422495) has the molecular formula C29H28F3N5O2S and a molecular weight of 570.66 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
PubChem CID121422495
Molecular FormulaC29H28F3N5O2S
Molecular Weight570.66 g/mol
Exact Mass570.21
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(F)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H28F3N5O2S/c1-17-27(36(2)35-34-17)20-13-24-26(33-16-20)25-22(30)14-21(40(3,38)39)15-23(25)37(24)28(18-7-5-4-6-8-18)19-9-11-29(31,32)12-10-19/h4-8,13-16,19,28H,9-12H2,1-3H3/i1D3
InChIKeyOMKFZMBOECVTDE-FIBGUPNXSA-N
XLogP6.25
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-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-fluoro-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-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (CID 121422495) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-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-fluoro-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-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(F)cc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is OMKFZMBOECVTDE-FIBGUPNXSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-17-27(36(2)35-34-17)20-13-24-26(33-16-20)25-22(30)14-21(40(3,38)39)15-23(25)37(24)28(18-7-5-4-6-8-18)19-9-11-29(31,32)12-10-19/h4-8,13-16,19,28H,9-12H2,1-3H3/i1D3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 570.66 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).