6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine

C21H14F4N6 — CID 138522329

IUPAC6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine
SMILESCc1nc2ncc(-n3ccc4ncc(C(F)F)nc43)cc2n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H14F4N6/c1-11-28-20-18(31(11)10-12-4-13(22)6-14(23)5-12)7-15(8-27-20)30-3-2-16-21(30)29-17(9-26-16)19(24)25/h2-9,19H,10H2,1H3
InChIKeyBJYWYXYCKQGHJZ-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.74
Rot. Bonds4

About 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine

6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine (PubChem CID 138522329) has the molecular formula C21H14F4N6 and a molecular weight of 426.38 g/mol. Its IUPAC name is 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine
PubChem CID138522329
Molecular FormulaC21H14F4N6
Molecular Weight426.38 g/mol
Exact Mass426.12
IUPAC Name6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine
SMILESCc1nc2ncc(-n3ccc4ncc(C(F)F)nc43)cc2n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H14F4N6/c1-11-28-20-18(31(11)10-12-4-13(22)6-14(23)5-12)7-15(8-27-20)30-3-2-16-21(30)29-17(9-26-16)19(24)25/h2-9,19H,10H2,1H3
InChIKeyBJYWYXYCKQGHJZ-UHFFFAOYSA-N
XLogP4.74
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine (CID 138522329) is 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine is Cc1nc2ncc(-n3ccc4ncc(C(F)F)nc43)cc2n1Cc1cc(F)cc(F)c1.
What is the InChIKey of 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine?
The InChIKey is BJYWYXYCKQGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6/c1-11-28-20-18(31(11)10-12-4-13(22)6-14(23)5-12)7-15(8-27-20)30-3-2-16-21(30)29-17(9-26-16)19(24)25/h2-9,19H,10H2,1H3.
What are the key properties of 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine?
6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine has a molecular weight of 426.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethyl)pyrrolo[2,3-b]pyrazin-5-yl]-1-[(3,5-difluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 138522329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).