3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole

C32H36FN7O3S — CID 138374971

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(S(C)(=O)=O)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H36FN7O3S/c1-20-31(38(2)37-36-20)22-17-28-29(35-19-22)25-7-6-23(39-13-8-24(9-14-39)44(3,41)42)18-27(25)40(28)32(21-10-15-43-16-11-21)30-26(33)5-4-12-34-30/h4-7,12,17-19,21,24,32H,8-11,13-16H2,1-3H3
InChIKeyZWBOPLVTZSYQAR-UHFFFAOYSA-N
MW617.75 g/mol
LogP4.86
Rot. Bonds6

About 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole (PubChem CID 138374971) has the molecular formula C32H36FN7O3S and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole
PubChem CID138374971
Molecular FormulaC32H36FN7O3S
Molecular Weight617.75 g/mol
Exact Mass617.26
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(S(C)(=O)=O)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H36FN7O3S/c1-20-31(38(2)37-36-20)22-17-28-29(35-19-22)25-7-6-23(39-13-8-24(9-14-39)44(3,41)42)18-27(25)40(28)32(21-10-15-43-16-11-21)30-26(33)5-4-12-34-30/h4-7,12,17-19,21,24,32H,8-11,13-16H2,1-3H3
InChIKeyZWBOPLVTZSYQAR-UHFFFAOYSA-N
XLogP4.86
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole with MolForge

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Launch Full Analysis

Related Compounds

5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196609
7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 153697662
US9725449, Example 29
CID 122686590
US10683290, Example 28
CID 122688390
US10174024, Example 72
CID 122689884
US10174024, Example 71
CID 122689914
US10174024, Example 33
CID 138374949
US10174024, Example 34
CID 138374950
US10174024, Example 35
CID 138374951
US10174024, Example 40
CID 138374953
US10174024, Example 51
CID 138374957
US10174024, Example 52
CID 138374958

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole (CID 138374971) is 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(S(C)(=O)=O)CC4)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole?
The InChIKey is ZWBOPLVTZSYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O3S/c1-20-31(38(2)37-36-20)22-17-28-29(35-19-22)25-7-6-23(39-13-8-24(9-14-39)44(3,41)42)18-27(25)40(28)32(21-10-15-43-16-11-21)30-26(33)5-4-12-34-30/h4-7,12,17-19,21,24,32H,8-11,13-16H2,1-3H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole has a molecular weight of 617.75 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-(4-methylsulfonylpiperidin-1-yl)pyrido[3,2-b]indole is sourced from PubChem (CID 138374971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).