4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C27H30F3N7O2 — CID 138374943

IUPAC4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4cnc5nc[nH]c5c4)CC3)c2)C2CCCCC12
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)21-6-5-16(12-22-18-3-1-2-4-19(18)25(38)35-34-22)11-20(21)26(39)37-9-7-36(8-10-37)17-13-23-24(31-14-17)33-15-32-23/h5-6,11,13-15,18-19,22,34H,1-4,7-10,12H2,(H,35,38)(H,31,32,33)
InChIKeyVFKMMTUPQYRINP-UHFFFAOYSA-N
MW541.58 g/mol
LogP3.29
Rot. Bonds4

About 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374943) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374943
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4cnc5nc[nH]c5c4)CC3)c2)C2CCCCC12
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)21-6-5-16(12-22-18-3-1-2-4-19(18)25(38)35-34-22)11-20(21)26(39)37-9-7-36(8-10-37)17-13-23-24(31-14-17)33-15-32-23/h5-6,11,13-15,18-19,22,34H,1-4,7-10,12H2,(H,35,38)(H,31,32,33)
InChIKeyVFKMMTUPQYRINP-UHFFFAOYSA-N
XLogP3.29
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)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-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374943) is 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2ccc(C(F)(F)F)c(C(=O)N3CCN(c4cnc5nc[nH]c5c4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is VFKMMTUPQYRINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c28-27(29,30)21-6-5-16(12-22-18-3-1-2-4-19(18)25(38)35-34-22)11-20(21)26(39)37-9-7-36(8-10-37)17-13-23-24(31-14-17)33-15-32-23/h5-6,11,13-15,18-19,22,34H,1-4,7-10,12H2,(H,35,38)(H,31,32,33).
What are the key properties of 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 541.58 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).