3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine

C19H18F2N6O — CID 90680528

IUPAC3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine
SMILESCOc1ncnc(Cn2cc(-c3cnn(C(F)F)c3)c3ncc(C)cc32)c1C
InChIInChI=1S/C19H18F2N6O/c1-11-4-16-17(22-5-11)14(13-6-25-27(7-13)19(20)21)8-26(16)9-15-12(2)18(28-3)24-10-23-15/h4-8,10,19H,9H2,1-3H3
InChIKeyDHNPIZUCPDCRIA-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.76
Rot. Bonds5

About 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine

3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine (PubChem CID 90680528) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine
PubChem CID90680528
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine
SMILESCOc1ncnc(Cn2cc(-c3cnn(C(F)F)c3)c3ncc(C)cc32)c1C
InChIInChI=1S/C19H18F2N6O/c1-11-4-16-17(22-5-11)14(13-6-25-27(7-13)19(20)21)8-26(16)9-15-12(2)18(28-3)24-10-23-15/h4-8,10,19H,9H2,1-3H3
InChIKeyDHNPIZUCPDCRIA-UHFFFAOYSA-N
XLogP3.76
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine?
The IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine (CID 90680528) is 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine is COc1ncnc(Cn2cc(-c3cnn(C(F)F)c3)c3ncc(C)cc32)c1C.
What is the InChIKey of 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine?
The InChIKey is DHNPIZUCPDCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O/c1-11-4-16-17(22-5-11)14(13-6-25-27(7-13)19(20)21)8-26(16)9-15-12(2)18(28-3)24-10-23-15/h4-8,10,19H,9H2,1-3H3.
What are the key properties of 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine?
3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine has a molecular weight of 384.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90680528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).