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

C27H29F4N7O2 — CID 138374926

IUPAC4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4ccc5[nH]c(C(F)(F)F)nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C27H29F4N7O2/c28-19-6-5-15(14-21-16-3-1-2-4-17(16)24(39)36-35-21)13-18(19)25(40)38-11-9-37(10-12-38)22-8-7-20-23(33-22)34-26(32-20)27(29,30)31/h5-8,13,16-17,21,35H,1-4,9-12,14H2,(H,36,39)(H,32,33,34)
InChIKeyJLBXGMLAYSYKMY-UHFFFAOYSA-N
MW559.57 g/mol
LogP3.43
Rot. Bonds4

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

4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374926) has the molecular formula C27H29F4N7O2 and a molecular weight of 559.57 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374926
Molecular FormulaC27H29F4N7O2
Molecular Weight559.57 g/mol
Exact Mass559.23
IUPAC Name4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4ccc5[nH]c(C(F)(F)F)nc5n4)CC3)c2)C2CCCCC12
InChIInChI=1S/C27H29F4N7O2/c28-19-6-5-15(14-21-16-3-1-2-4-17(16)24(39)36-35-21)13-18(19)25(40)38-11-9-37(10-12-38)22-8-7-20-23(33-22)34-26(32-20)27(29,30)31/h5-8,13,16-17,21,35H,1-4,9-12,14H2,(H,36,39)(H,32,33,34)
InChIKeyJLBXGMLAYSYKMY-UHFFFAOYSA-N
XLogP3.43
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-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-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374926) is 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-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-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4ccc5[nH]c(C(F)(F)F)nc5n4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is JLBXGMLAYSYKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O2/c28-19-6-5-15(14-21-16-3-1-2-4-17(16)24(39)36-35-21)13-18(19)25(40)38-11-9-37(10-12-38)22-8-7-20-23(33-22)34-26(32-20)27(29,30)31/h5-8,13,16-17,21,35H,1-4,9-12,14H2,(H,36,39)(H,32,33,34).
What are the key properties of 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 559.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).