4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C19H16F3N5O2 — CID 126686708

IUPAC4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCn1cc(-c2ccc(CN3Cc4ccnc(OCC(F)F)c4C3=O)c(F)c2)nn1
InChIInChI=1S/C19H16F3N5O2/c1-26-9-15(24-25-26)11-2-3-12(14(20)6-11)7-27-8-13-4-5-23-18(17(13)19(27)28)29-10-16(21)22/h2-6,9,16H,7-8,10H2,1H3
InChIKeyQRYUSIHWBMVFQB-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.82
Rot. Bonds6

About 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 126686708) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID126686708
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCn1cc(-c2ccc(CN3Cc4ccnc(OCC(F)F)c4C3=O)c(F)c2)nn1
InChIInChI=1S/C19H16F3N5O2/c1-26-9-15(24-25-26)11-2-3-12(14(20)6-11)7-27-8-13-4-5-23-18(17(13)19(27)28)29-10-16(21)22/h2-6,9,16H,7-8,10H2,1H3
InChIKeyQRYUSIHWBMVFQB-UHFFFAOYSA-N
XLogP2.82
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 126686708) is 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is Cn1cc(-c2ccc(CN3Cc4ccnc(OCC(F)F)c4C3=O)c(F)c2)nn1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is QRYUSIHWBMVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-26-9-15(24-25-26)11-2-3-12(14(20)6-11)7-27-8-13-4-5-23-18(17(13)19(27)28)29-10-16(21)22/h2-6,9,16H,7-8,10H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?
4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 403.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 126686708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).