1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

C23H22F2N6O2 — CID 168988646

IUPAC1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
SMILES[H]/N=C/c1c(NC)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
InChIInChI=1S/C23H22F2N6O2/c1-27-17-7-8-18(21(14(17)13-26)30-11-2-3-12-30)28-23(33)19-9-10-20(32)31(29-19)22-15(24)5-4-6-16(22)25/h4-10,13,26-27H,2-3,11-12H2,1H3,(H,28,33)/b26-13+
InChIKeyQOQNFAXDWQUAGI-LGJNPRDNSA-N
MW452.47 g/mol
LogP3.40
Rot. Bonds6

About 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 168988646) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
PubChem CID168988646
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
SMILES[H]/N=C/c1c(NC)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
InChIInChI=1S/C23H22F2N6O2/c1-27-17-7-8-18(21(14(17)13-26)30-11-2-3-12-30)28-23(33)19-9-10-20(32)31(29-19)22-15(24)5-4-6-16(22)25/h4-10,13,26-27H,2-3,11-12H2,1H3,(H,28,33)/b26-13+
InChIKeyQOQNFAXDWQUAGI-LGJNPRDNSA-N
XLogP3.40
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane
CID 168988277
1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168989081
N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168989016
1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988206
1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988306
N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168989069
1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide
CID 168988644
N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988600
N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988166
N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-ethanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988337
1-(2,6-difluorophenyl)-N-(7-fluoro-1-propan-2-yl-4-pyrrolidin-1-ylindazol-5-yl)-6-oxopyridazine-3-carboxamide;methanamine
CID 168988904
2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride
CID 168988730

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (CID 168988646) is 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is [H]/N=C/c1c(NC)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is QOQNFAXDWQUAGI-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-27-17-7-8-18(21(14(17)13-26)30-11-2-3-12-30)28-23(33)19-9-10-20(32)31(29-19)22-15(24)5-4-6-16(22)25/h4-10,13,26-27H,2-3,11-12H2,1H3,(H,28,33)/b26-13+.
What are the key properties of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).