1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one

C22H21FN4O3 — CID 89114432

IUPAC1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one
SMILESCOCOC(C)(C(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-22(30-13-29-3,15-7-5-4-6-8-15)20(28)17-11-25-21-18(17)19(23)16(10-24-21)14-9-26-27(2)12-14/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyFRHFCKYPTCQHRH-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.82
Rot. Bonds7

About 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one

1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one (PubChem CID 89114432) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one
PubChem CID89114432
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one
SMILESCOCOC(C)(C(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-22(30-13-29-3,15-7-5-4-6-8-15)20(28)17-11-25-21-18(17)19(23)16(10-24-21)14-9-26-27(2)12-14/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyFRHFCKYPTCQHRH-UHFFFAOYSA-N
XLogP3.82
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one?
The IUPAC name of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one (CID 89114432) is 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one is COCOC(C)(C(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1ccccc1.
What is the InChIKey of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one?
The InChIKey is FRHFCKYPTCQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-22(30-13-29-3,15-7-5-4-6-8-15)20(28)17-11-25-21-18(17)19(23)16(10-24-21)14-9-26-27(2)12-14/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one?
1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one has a molecular weight of 408.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(methoxymethoxy)-2-phenylpropan-1-one is sourced from PubChem (CID 89114432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).