4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine

C21H23F4N3O — CID 158715554

IUPAC4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
SMILESCc1cc(OC(F)F)nc(C)c1Cc1nccc2c1ccn2CC(F)(F)C(C)C
InChIInChI=1S/C21H23F4N3O/c1-12(2)21(24,25)11-28-8-6-15-17(26-7-5-18(15)28)10-16-13(3)9-19(27-14(16)4)29-20(22)23/h5-9,12,20H,10-11H2,1-4H3
InChIKeyIJGLQSAARKWJCI-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.53
Rot. Bonds7

About 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine

4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine (PubChem CID 158715554) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
PubChem CID158715554
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
SMILESCc1cc(OC(F)F)nc(C)c1Cc1nccc2c1ccn2CC(F)(F)C(C)C
InChIInChI=1S/C21H23F4N3O/c1-12(2)21(24,25)11-28-8-6-15-17(26-7-5-18(15)28)10-16-13(3)9-19(27-14(16)4)29-20(22)23/h5-9,12,20H,10-11H2,1-4H3
InChIKeyIJGLQSAARKWJCI-UHFFFAOYSA-N
XLogP5.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine (CID 158715554) is 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine is Cc1cc(OC(F)F)nc(C)c1Cc1nccc2c1ccn2CC(F)(F)C(C)C.
What is the InChIKey of 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
The InChIKey is IJGLQSAARKWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c1-12(2)21(24,25)11-28-8-6-15-17(26-7-5-18(15)28)10-16-13(3)9-19(27-14(16)4)29-20(22)23/h5-9,12,20H,10-11H2,1-4H3.
What are the key properties of 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine has a molecular weight of 409.43 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]methyl]-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 158715554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).