3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

C27H26F2N6O3S — CID 121422510

IUPAC3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C27H26F2N6O3S/c1-15-25(34(2)33-32-15)17-13-20-24(31-14-17)22-18(28)6-7-21(39(3,36)37)27(22)35(20)26(16-8-11-38-12-9-16)23-19(29)5-4-10-30-23/h4-7,10,13-14,16,26H,8-9,11-12H2,1-3H3
InChIKeyLMAFGLCYJPDWGK-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.39
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (PubChem CID 121422510) has the molecular formula C27H26F2N6O3S and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
PubChem CID121422510
Molecular FormulaC27H26F2N6O3S
Molecular Weight552.61 g/mol
Exact Mass552.18
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3c(F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C27H26F2N6O3S/c1-15-25(34(2)33-32-15)17-13-20-24(31-14-17)22-18(28)6-7-21(39(3,36)37)27(22)35(20)26(16-8-11-38-12-9-16)23-19(29)5-4-10-30-23/h4-7,10,13-14,16,26H,8-9,11-12H2,1-3H3
InChIKeyLMAFGLCYJPDWGK-UHFFFAOYSA-N
XLogP4.39
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole (CID 121422510) is 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3c(F)ccc(S(C)(=O)=O)c3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
The InChIKey is LMAFGLCYJPDWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3S/c1-15-25(34(2)33-32-15)17-13-20-24(31-14-17)22-18(28)6-7-21(39(3,36)37)27(22)35(20)26(16-8-11-38-12-9-16)23-19(29)5-4-10-30-23/h4-7,10,13-14,16,26H,8-9,11-12H2,1-3H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole has a molecular weight of 552.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole is sourced from PubChem (CID 121422510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).