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

C28H26F4N6O2S — CID 121422501

IUPAC5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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(c3ncccc3F)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C28H26F4N6O2S/c1-15-26(37(2)36-35-15)17-11-22-25(34-14-17)23-20(30)12-18(41(3,39)40)13-21(23)38(22)27(24-19(29)5-4-10-33-24)16-6-8-28(31,32)9-7-16/h4-5,10-14,16,27H,6-9H2,1-3H3/i1D3
InChIKeyYJMAADZMFJXYOJ-FIBGUPNXSA-N
MW589.63 g/mol
LogP5.79
Rot. Bonds6

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

5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (PubChem CID 121422501) has the molecular formula C28H26F4N6O2S and a molecular weight of 589.63 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
PubChem CID121422501
Molecular FormulaC28H26F4N6O2S
Molecular Weight589.63 g/mol
Exact Mass589.20
IUPAC Name5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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(c3ncccc3F)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C28H26F4N6O2S/c1-15-26(37(2)36-35-15)17-11-22-25(34-14-17)23-20(30)12-18(41(3,39)40)13-21(23)38(22)27(24-19(29)5-4-10-33-24)16-6-8-28(31,32)9-7-16/h4-5,10-14,16,27H,6-9H2,1-3H3/i1D3
InChIKeyYJMAADZMFJXYOJ-FIBGUPNXSA-N
XLogP5.79
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole (CID 121422501) is 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-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)-(3-fluoro-2-pyridinyl)methyl]-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)-(3-fluoro-2-pyridinyl)methyl]-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(c3ncccc3F)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
The InChIKey is YJMAADZMFJXYOJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H26F4N6O2S/c1-15-26(37(2)36-35-15)17-11-22-25(34-14-17)23-20(30)12-18(41(3,39)40)13-21(23)38(22)27(24-19(29)5-4-10-33-24)16-6-8-28(31,32)9-7-16/h4-5,10-14,16,27H,6-9H2,1-3H3/i1D3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole has a molecular weight of 589.63 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-(3-fluoro-2-pyridinyl)methyl]-9-fluoro-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).