3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one

C22H19F4N3O2 — CID 155372612

IUPAC3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1cn(C)c(=O)c2c(C(=O)N3CC4CC4(c4ccc(C(F)(F)F)c(F)c4)C3)c[nH]c12
InChIInChI=1S/C22H19F4N3O2/c1-11-8-28(2)20(31)17-14(7-27-18(11)17)19(30)29-9-13-6-21(13,10-29)12-3-4-15(16(23)5-12)22(24,25)26/h3-5,7-8,13,27H,6,9-10H2,1-2H3
InChIKeyWXRKWYGUFJUMMX-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.75
Rot. Bonds2

About 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one

3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 155372612) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID155372612
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1cn(C)c(=O)c2c(C(=O)N3CC4CC4(c4ccc(C(F)(F)F)c(F)c4)C3)c[nH]c12
InChIInChI=1S/C22H19F4N3O2/c1-11-8-28(2)20(31)17-14(7-27-18(11)17)19(30)29-9-13-6-21(13,10-29)12-3-4-15(16(23)5-12)22(24,25)26/h3-5,7-8,13,27H,6,9-10H2,1-2H3
InChIKeyWXRKWYGUFJUMMX-UHFFFAOYSA-N
XLogP3.75
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one (CID 155372612) is 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1cn(C)c(=O)c2c(C(=O)N3CC4CC4(c4ccc(C(F)(F)F)c(F)c4)C3)c[nH]c12.
What is the InChIKey of 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is WXRKWYGUFJUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-11-8-28(2)20(31)17-14(7-27-18(11)17)19(30)29-9-13-6-21(13,10-29)12-3-4-15(16(23)5-12)22(24,25)26/h3-5,7-8,13,27H,6,9-10H2,1-2H3.
What are the key properties of 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 433.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155372612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).