4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C27H29F2N7O2 — CID 155295520

IUPAC4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(-c3ncccc3F)n21
InChIInChI=1S/C27H29F2N7O2/c1-15-13-35(14-23-32-33-25(36(15)23)24-21(29)7-4-10-30-24)27(38)19-11-16(8-9-20(19)28)12-22-17-5-2-3-6-18(17)26(37)34-31-22/h4,7-11,15,17-18,22,31H,2-3,5-6,12-14H2,1H3,(H,34,37)
InChIKeyIGROSAVAHPSMMW-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.19
Rot. Bonds4

About 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 155295520) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID155295520
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(-c3ncccc3F)n21
InChIInChI=1S/C27H29F2N7O2/c1-15-13-35(14-23-32-33-25(36(15)23)24-21(29)7-4-10-30-24)27(38)19-11-16(8-9-20(19)28)12-22-17-5-2-3-6-18(17)26(37)34-31-22/h4,7-11,15,17-18,22,31H,2-3,5-6,12-14H2,1H3,(H,34,37)
InChIKeyIGROSAVAHPSMMW-UHFFFAOYSA-N
XLogP3.19
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 155295520) is 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)Cc2nnc(-c3ncccc3F)n21.
What is the InChIKey of 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is IGROSAVAHPSMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-15-13-35(14-23-32-33-25(36(15)23)24-21(29)7-4-10-30-24)27(38)19-11-16(8-9-20(19)28)12-22-17-5-2-3-6-18(17)26(37)34-31-22/h4,7-11,15,17-18,22,31H,2-3,5-6,12-14H2,1H3,(H,34,37).
What are the key properties of 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 521.57 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 155295520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).