2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one

C24H26F2N6O2 — CID 135129955

IUPAC2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one
SMILESC=NCc1ccc(-c2c[nH]n(-c3ccc(C(=O)N4CCN(C)CC(F)(F)C4)cn3)c2=O)c(C)c1
InChIInChI=1S/C24H26F2N6O2/c1-16-10-17(11-27-2)4-6-19(16)20-13-29-32(23(20)34)21-7-5-18(12-28-21)22(33)31-9-8-30(3)14-24(25,26)15-31/h4-7,10,12-13,29H,2,8-9,11,14-15H2,1,3H3
InChIKeyUYUKXEKGIFFMCD-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.76
Rot. Bonds5

About 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one

2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one (PubChem CID 135129955) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one
PubChem CID135129955
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one
SMILESC=NCc1ccc(-c2c[nH]n(-c3ccc(C(=O)N4CCN(C)CC(F)(F)C4)cn3)c2=O)c(C)c1
InChIInChI=1S/C24H26F2N6O2/c1-16-10-17(11-27-2)4-6-19(16)20-13-29-32(23(20)34)21-7-5-18(12-28-21)22(33)31-9-8-30(3)14-24(25,26)15-31/h4-7,10,12-13,29H,2,8-9,11,14-15H2,1,3H3
InChIKeyUYUKXEKGIFFMCD-UHFFFAOYSA-N
XLogP2.76
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
CID 123729829
4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 135129984
6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide
CID 135129958
6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846315
6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846347
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154538
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(azepan-1-yl)-3-pyridinyl]methanone
CID 120805277
ethane;6-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)pyridine-3-carboxamide
CID 143687198
1-[5-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-pyridinyl]-3,5,5-trimethylimidazolidine-2,4-dione
CID 71252832
(3,3-difluoroazetidin-1-yl)-(6-propan-2-yl-3-pyridinyl)methanone
CID 153498731
1-[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529527
(3,3-difluoroazetidin-1-yl)-(6-methoxy-3-pyridinyl)methanone
CID 122269367

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one (CID 135129955) is 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one is C=NCc1ccc(-c2c[nH]n(-c3ccc(C(=O)N4CCN(C)CC(F)(F)C4)cn3)c2=O)c(C)c1.
What is the InChIKey of 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one?
The InChIKey is UYUKXEKGIFFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-16-10-17(11-27-2)4-6-19(16)20-13-29-32(23(20)34)21-7-5-18(12-28-21)22(33)31-9-8-30(3)14-24(25,26)15-31/h4-7,10,12-13,29H,2,8-9,11,14-15H2,1,3H3.
What are the key properties of 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one?
2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one has a molecular weight of 468.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]-4-[2-methyl-4-[(methylideneamino)methyl]phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135129955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).