5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole

C33H34F4N6 — CID 122689899

IUPAC5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C33H34F4N6/c1-21-30(41(2)40-39-21)24-18-28-29(38-20-24)26-9-8-25(42-16-14-33(36,37)15-17-42)19-27(26)43(28)31(22-6-4-3-5-7-22)23-10-12-32(34,35)13-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3
InChIKeyIXLLZKOCQYEIAN-UHFFFAOYSA-N
MW590.67 g/mol
LogP7.94
Rot. Bonds5

About 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole

5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole (PubChem CID 122689899) has the molecular formula C33H34F4N6 and a molecular weight of 590.67 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
PubChem CID122689899
Molecular FormulaC33H34F4N6
Molecular Weight590.67 g/mol
Exact Mass590.28
IUPAC Name5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C33H34F4N6/c1-21-30(41(2)40-39-21)24-18-28-29(38-20-24)26-9-8-25(42-16-14-33(36,37)15-17-42)19-27(26)43(28)31(22-6-4-3-5-7-22)23-10-12-32(34,35)13-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3
InChIKeyIXLLZKOCQYEIAN-UHFFFAOYSA-N
XLogP7.94
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole with MolForge

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Related Compounds

3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
5-Fluoro-3-{cis-4-[4-(1H-indol-4-yl)-1-piperazinyl]-cyclohexyl}-1-methyl-1H-indole
CID 10137577
US9725449, Example 29
CID 122686590
US10174024, Example 72
CID 122689884

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole (CID 122689899) is 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(F)(F)CC4)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole?
The InChIKey is IXLLZKOCQYEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N6/c1-21-30(41(2)40-39-21)24-18-28-29(38-20-24)26-9-8-25(42-16-14-33(36,37)15-17-42)19-27(26)43(28)31(22-6-4-3-5-7-22)23-10-12-32(34,35)13-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3.
What are the key properties of 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole?
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole has a molecular weight of 590.67 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole is sourced from PubChem (CID 122689899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).