7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole

C21H18F3N3 — CID 155583987

IUPAC7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole
SMILESCCC(C)c1ncc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cc1F
InChIInChI=1S/C21H18F3N3/c1-3-12(2)20-17(22)8-14(10-26-20)13-4-5-15-16-11-25-7-6-18(16)27(21(23)24)19(15)9-13/h4-12,21H,3H2,1-2H3
InChIKeyNWUUUMNUZWRLLN-UHFFFAOYSA-N
MW369.39 g/mol
LogP6.30
Rot. Bonds4

About 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole

7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole (PubChem CID 155583987) has the molecular formula C21H18F3N3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole.

Molecular Properties

Compound Name7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole
PubChem CID155583987
Molecular FormulaC21H18F3N3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole
SMILESCCC(C)c1ncc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cc1F
InChIInChI=1S/C21H18F3N3/c1-3-12(2)20-17(22)8-14(10-26-20)13-4-5-15-16-11-25-7-6-18(16)27(21(23)24)19(15)9-13/h4-12,21H,3H2,1-2H3
InChIKeyNWUUUMNUZWRLLN-UHFFFAOYSA-N
XLogP6.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole?
The IUPAC name of 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole (CID 155583987) is 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole.
What is the SMILES notation for 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole?
The canonical SMILES for 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole is CCC(C)c1ncc(-c2ccc3c4cnccc4n(C(F)F)c3c2)cc1F.
What is the InChIKey of 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole?
The InChIKey is NWUUUMNUZWRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3/c1-3-12(2)20-17(22)8-14(10-26-20)13-4-5-15-16-11-25-7-6-18(16)27(21(23)24)19(15)9-13/h4-12,21H,3H2,1-2H3.
What are the key properties of 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole?
7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole has a molecular weight of 369.39 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-butan-2-yl-5-fluoro-3-pyridinyl)-5-(difluoromethyl)pyrido[4,3-b]indole is sourced from PubChem (CID 155583987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).