6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione

C26H25F6N3O3 — CID 166147740

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2c1=CC(C1(C(F)F)CC1)C(=O)C=2OC1CC(F)C1)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H25F6N3O3/c1-11(14-4-3-5-15(19(14)28)22(29)30)33-23-16-10-17(26(6-7-26)25(31)32)20(36)21(38-13-8-12(27)9-13)18(16)24(37)35(2)34-23/h3-5,10-13,17,22,25H,6-9H2,1-2H3,(H,33,34)/t11-,12?,13?,17?/m1/s1
InChIKeyQKSOKLRJKQGPCB-PJMHRPOASA-N
MW541.49 g/mol
LogP3.68
Rot. Bonds8

About 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione (PubChem CID 166147740) has the molecular formula C26H25F6N3O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione
PubChem CID166147740
Molecular FormulaC26H25F6N3O3
Molecular Weight541.49 g/mol
Exact Mass541.18
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione
SMILESC[C@@H](Nc1nn(C)c(=O)c2c1=CC(C1(C(F)F)CC1)C(=O)C=2OC1CC(F)C1)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H25F6N3O3/c1-11(14-4-3-5-15(19(14)28)22(29)30)33-23-16-10-17(26(6-7-26)25(31)32)20(36)21(38-13-8-12(27)9-13)18(16)24(37)35(2)34-23/h3-5,10-13,17,22,25H,6-9H2,1-2H3,(H,33,34)/t11-,12?,13?,17?/m1/s1
InChIKeyQKSOKLRJKQGPCB-PJMHRPOASA-N
XLogP3.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione (CID 166147740) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione is C[C@@H](Nc1nn(C)c(=O)c2c1=CC(C1(C(F)F)CC1)C(=O)C=2OC1CC(F)C1)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione?
The InChIKey is QKSOKLRJKQGPCB-PJMHRPOASA-N. The full InChI is InChI=1S/C26H25F6N3O3/c1-11(14-4-3-5-15(19(14)28)22(29)30)33-23-16-10-17(26(6-7-26)25(31)32)20(36)21(38-13-8-12(27)9-13)18(16)24(37)35(2)34-23/h3-5,10-13,17,22,25H,6-9H2,1-2H3,(H,33,34)/t11-,12?,13?,17?/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione?
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione has a molecular weight of 541.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-(3-fluorocyclobutyl)oxy-2-methyl-6H-phthalazine-1,7-dione is sourced from PubChem (CID 166147740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).