1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone

C23H19FN6O — CID 67972196

IUPAC1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone
SMILESCn1cc(-c2ccnc3c2CN(C(=O)Cc2ncccn2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN6O/c1-29-12-19(23(28-29)15-3-5-16(24)6-4-15)17-7-10-25-20-14-30(13-18(17)20)22(31)11-21-26-8-2-9-27-21/h2-10,12H,11,13-14H2,1H3
InChIKeyQLTRKFNAROVNEJ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.16
Rot. Bonds4

About 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone

1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone (PubChem CID 67972196) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone
PubChem CID67972196
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone
SMILESCn1cc(-c2ccnc3c2CN(C(=O)Cc2ncccn2)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN6O/c1-29-12-19(23(28-29)15-3-5-16(24)6-4-15)17-7-10-25-20-14-30(13-18(17)20)22(31)11-21-26-8-2-9-27-21/h2-10,12H,11,13-14H2,1H3
InChIKeyQLTRKFNAROVNEJ-UHFFFAOYSA-N
XLogP3.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone (CID 67972196) is 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone is Cn1cc(-c2ccnc3c2CN(C(=O)Cc2ncccn2)C3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone?
The InChIKey is QLTRKFNAROVNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-29-12-19(23(28-29)15-3-5-16(24)6-4-15)17-7-10-25-20-14-30(13-18(17)20)22(31)11-21-26-8-2-9-27-21/h2-10,12H,11,13-14H2,1H3.
What are the key properties of 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone?
1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone has a molecular weight of 414.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-pyrimidin-2-ylethanone is sourced from PubChem (CID 67972196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).