4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one

C26H25FN4O3 — CID 123262296

IUPAC4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one
SMILESCCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)C1=CC=CCC=C1F
InChIInChI=1S/C26H25FN4O3/c1-4-26(34-17-33-3,22-8-6-5-7-9-23(22)27)11-10-24(32)21-15-29-25-20(21)12-18(13-28-25)19-14-30-31(2)16-19/h5-6,8-9,12-16H,4,7,17H2,1-3H3,(H,28,29)
InChIKeyLNOBRXOJYYIRPR-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.66
Rot. Bonds7

About 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one

4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one (PubChem CID 123262296) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one.

Molecular Properties

Compound Name4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one
PubChem CID123262296
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one
SMILESCCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)C1=CC=CCC=C1F
InChIInChI=1S/C26H25FN4O3/c1-4-26(34-17-33-3,22-8-6-5-7-9-23(22)27)11-10-24(32)21-15-29-25-20(21)12-18(13-28-25)19-14-30-31(2)16-19/h5-6,8-9,12-16H,4,7,17H2,1-3H3,(H,28,29)
InChIKeyLNOBRXOJYYIRPR-UHFFFAOYSA-N
XLogP4.66
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
The IUPAC name of 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one (CID 123262296) is 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one.
What is the SMILES notation for 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
The canonical SMILES for 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one is CCC(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)(OCOC)C1=CC=CCC=C1F.
What is the InChIKey of 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
The InChIKey is LNOBRXOJYYIRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-4-26(34-17-33-3,22-8-6-5-7-9-23(22)27)11-10-24(32)21-15-29-25-20(21)12-18(13-28-25)19-14-30-31(2)16-19/h5-6,8-9,12-16H,4,7,17H2,1-3H3,(H,28,29).
What are the key properties of 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one?
4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one has a molecular weight of 460.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluorocyclohepta-1,3,6-trien-1-yl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one is sourced from PubChem (CID 123262296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).