[2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

C32H34FN7O4 — CID 58043686

IUPAC[2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C4CNC4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C32H34FN7O4/c1-18(41)44-17-24-23(20-9-26(31(42)38(2)16-20)35-30-13-25(36-37-30)21-14-34-15-21)11-22(33)12-28(24)40-8-7-39-27-6-4-3-5-19(27)10-29(39)32(40)43/h9-13,16,21,34H,3-8,14-15,17H2,1-2H3,(H2,35,36,37)
InChIKeyVZSJVTCDNOUVJB-UHFFFAOYSA-N
MW599.67 g/mol
LogP3.75
Rot. Bonds7

About [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

[2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 58043686) has the molecular formula C32H34FN7O4 and a molecular weight of 599.67 g/mol. Its IUPAC name is [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID58043686
Molecular FormulaC32H34FN7O4
Molecular Weight599.67 g/mol
Exact Mass599.27
IUPAC Name[2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C4CNC4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C32H34FN7O4/c1-18(41)44-17-24-23(20-9-26(31(42)38(2)16-20)35-30-13-25(36-37-30)21-14-34-15-21)11-22(33)12-28(24)40-8-7-39-27-6-4-3-5-19(27)10-29(39)32(40)43/h9-13,16,21,34H,3-8,14-15,17H2,1-2H3,(H2,35,36,37)
InChIKeyVZSJVTCDNOUVJB-UHFFFAOYSA-N
XLogP3.75
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 58043686) is [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc(C4CNC4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is VZSJVTCDNOUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O4/c1-18(41)44-17-24-23(20-9-26(31(42)38(2)16-20)35-30-13-25(36-37-30)21-14-34-15-21)11-22(33)12-28(24)40-8-7-39-27-6-4-3-5-19(27)10-29(39)32(40)43/h9-13,16,21,34H,3-8,14-15,17H2,1-2H3,(H2,35,36,37).
What are the key properties of [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 599.67 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 58043686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).