[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C32H32FN7O4 — CID 86684090

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCC4)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C32H32FN7O4/c1-18(41)44-17-24-23(20-12-26(30(42)38(5)16-20)36-27-14-22-7-6-10-39(22)37-27)8-9-34-29(24)40-31(43)28-19(15-35-40)11-21(13-25(28)33)32(2,3)4/h8-9,11-16H,6-7,10,17H2,1-5H3,(H,36,37)
InChIKeyQKWHSCZPTAYMSM-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.53
Rot. Bonds6

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684090) has the molecular formula C32H32FN7O4 and a molecular weight of 597.65 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684090
Molecular FormulaC32H32FN7O4
Molecular Weight597.65 g/mol
Exact Mass597.25
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCC4)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C32H32FN7O4/c1-18(41)44-17-24-23(20-12-26(30(42)38(5)16-20)36-27-14-22-7-6-10-39(22)37-27)8-9-34-29(24)40-31(43)28-19(15-35-40)11-21(13-25(28)33)32(2,3)4/h8-9,11-16H,6-7,10,17H2,1-5H3,(H,36,37)
InChIKeyQKWHSCZPTAYMSM-UHFFFAOYSA-N
XLogP4.53
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684090) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCC4)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is QKWHSCZPTAYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O4/c1-18(41)44-17-24-23(20-12-26(30(42)38(5)16-20)36-27-14-22-7-6-10-39(22)37-27)8-9-34-29(24)40-31(43)28-19(15-35-40)11-21(13-25(28)33)32(2,3)4/h8-9,11-16H,6-7,10,17H2,1-5H3,(H,36,37).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 597.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).