7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H24F3N3 — CID 165371337

IUPAC7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccc(-c4cnc(C(C)(C)C)c(F)c4)cc3n2C(F)F)C1
InChIInChI=1S/C22H24F3N3/c1-22(2,3)20-17(23)9-14(11-26-20)13-5-6-15-16-12-27(4)8-7-18(16)28(21(24)25)19(15)10-13/h5-6,9-11,21H,7-8,12H2,1-4H3
InChIKeyJMXJQDIPUWYESJ-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.52
Rot. Bonds2

About 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 165371337) has the molecular formula C22H24F3N3 and a molecular weight of 387.45 g/mol. Its IUPAC name is 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID165371337
Molecular FormulaC22H24F3N3
Molecular Weight387.45 g/mol
Exact Mass387.19
IUPAC Name7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3ccc(-c4cnc(C(C)(C)C)c(F)c4)cc3n2C(F)F)C1
InChIInChI=1S/C22H24F3N3/c1-22(2,3)20-17(23)9-14(11-26-20)13-5-6-15-16-12-27(4)8-7-18(16)28(21(24)25)19(15)10-13/h5-6,9-11,21H,7-8,12H2,1-4H3
InChIKeyJMXJQDIPUWYESJ-UHFFFAOYSA-N
XLogP5.52
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

5-(difluoromethyl)-7-(5-fluoro-3-pyridinyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 155584433
2-(8-tert-butyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylethanol
CID 123794847
5-(difluoromethyl)-3-[6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl]-7-(8-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrido[4,3-b]indole
CID 155583730
7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole
CID 155583987
6-[3-(difluoromethyl)-4-fluorophenyl]-1-methylpyrazolo[4,5-b]pyridine;1-methylpyrrolidin-2-one
CID 155738078
8-fluoro-5-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 71141014
4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
CID 68657578
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol
CID 71007585
2-(2,7-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethanol
CID 71275252
8-fluoro-2-methyl-5-pyridin-3-yl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 44612929
8-fluoro-2-methyl-5-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochloride
CID 44613059

Frequently Asked Questions

What is the IUPAC name of 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 165371337) is 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3ccc(-c4cnc(C(C)(C)C)c(F)c4)cc3n2C(F)F)C1.
What is the InChIKey of 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JMXJQDIPUWYESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3/c1-22(2,3)20-17(23)9-14(11-26-20)13-5-6-15-16-12-27(4)8-7-18(16)28(21(24)25)19(15)10-13/h5-6,9-11,21H,7-8,12H2,1-4H3.
What are the key properties of 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 387.45 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-tert-butyl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 165371337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).