6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide

C28H28F2N6O2 — CID 59240560

IUPAC6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
SMILESCN(CCO)C(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1
InChIInChI=1S/C28H28F2N6O2/c1-34(14-15-37)28(38)20-7-9-26(31-18-20)35-10-12-36(13-11-35)27-23-5-3-2-4-22(23)25(32-33-27)16-19-6-8-21(29)17-24(19)30/h2-9,17-18,37H,10-16H2,1H3
InChIKeyVUWVDRGBENRFAX-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.28
Rot. Bonds7

About 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide

6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide (PubChem CID 59240560) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
PubChem CID59240560
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
SMILESCN(CCO)C(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1
InChIInChI=1S/C28H28F2N6O2/c1-34(14-15-37)28(38)20-7-9-26(31-18-20)35-10-12-36(13-11-35)27-23-5-3-2-4-22(23)25(32-33-27)16-19-6-8-21(29)17-24(19)30/h2-9,17-18,37H,10-16H2,1H3
InChIKeyVUWVDRGBENRFAX-UHFFFAOYSA-N
XLogP3.28
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 25065065
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
CID 25065892
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 25065476
6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane
CID 145473979
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 25065682
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
N-(2,4-difluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109160574
methyl 6-[(3S)-4-(4-benzylphthalazin-1-yl)-3-ethynylpiperazin-1-yl]pyridine-3-carboxylate
CID 135268219
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067
1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
5-[4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide
CID 72539396
6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 112837376

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide (CID 59240560) is 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide is CN(CCO)C(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide?
The InChIKey is VUWVDRGBENRFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-34(14-15-37)28(38)20-7-9-26(31-18-20)35-10-12-36(13-11-35)27-23-5-3-2-4-22(23)25(32-33-27)16-19-6-8-21(29)17-24(19)30/h2-9,17-18,37H,10-16H2,1H3.
What are the key properties of 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide?
6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 59240560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).