2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one

C27H26F2N4O2 — CID 168887172

IUPAC2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one
SMILESCc1cc2c(-c3ccc(F)cc3F)nn([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)c(=O)c2cc1C
InChIInChI=1S/C27H26F2N4O2/c1-15-9-22-23(10-16(15)2)27(34)33(31-26(22)21-6-3-18(28)11-24(21)29)20-7-8-35-25(12-20)17-13-30-32(14-17)19-4-5-19/h3,6,9-11,13-14,19-20,25H,4-5,7-8,12H2,1-2H3/t20-,25-/m1/s1
InChIKeyPCUBXHKLCCUFET-CJFMBICVSA-N
MW476.53 g/mol
LogP5.58
Rot. Bonds4

About 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one

2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one (PubChem CID 168887172) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one.

Molecular Properties

Compound Name2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one
PubChem CID168887172
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Name2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one
SMILESCc1cc2c(-c3ccc(F)cc3F)nn([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)c(=O)c2cc1C
InChIInChI=1S/C27H26F2N4O2/c1-15-9-22-23(10-16(15)2)27(34)33(31-26(22)21-6-3-18(28)11-24(21)29)20-7-8-35-25(12-20)17-13-30-32(14-17)19-4-5-19/h3,6,9-11,13-14,19-20,25H,4-5,7-8,12H2,1-2H3/t20-,25-/m1/s1
InChIKeyPCUBXHKLCCUFET-CJFMBICVSA-N
XLogP5.58
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
The IUPAC name of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one (CID 168887172) is 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one.
What is the SMILES notation for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
The canonical SMILES for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one is Cc1cc2c(-c3ccc(F)cc3F)nn([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)c(=O)c2cc1C.
What is the InChIKey of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
The InChIKey is PCUBXHKLCCUFET-CJFMBICVSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-15-9-22-23(10-16(15)2)27(34)33(31-26(22)21-6-3-18(28)11-24(21)29)20-7-8-35-25(12-20)17-13-30-32(14-17)19-4-5-19/h3,6,9-11,13-14,19-20,25H,4-5,7-8,12H2,1-2H3/t20-,25-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one has a molecular weight of 476.53 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one is sourced from PubChem (CID 168887172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).