1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

C26H30F2N6O2 — CID 168988306

IUPAC1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
SMILESCNCc1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
InChIInChI=1S/C26H30F2N6O2/c1-16(2)30-20-9-10-21(24(17(20)15-29-3)33-13-4-5-14-33)31-26(36)22-11-12-23(35)34(32-22)25-18(27)7-6-8-19(25)28/h6-12,16,29-30H,4-5,13-15H2,1-3H3,(H,31,36)
InChIKeyISAASHBYPFZYAJ-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.90
Rot. Bonds8

About 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 168988306) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
PubChem CID168988306
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
SMILESCNCc1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
InChIInChI=1S/C26H30F2N6O2/c1-16(2)30-20-9-10-21(24(17(20)15-29-3)33-13-4-5-14-33)31-26(36)22-11-12-23(35)34(32-22)25-18(27)7-6-8-19(25)28/h6-12,16,29-30H,4-5,13-15H2,1-3H3,(H,31,36)
InChIKeyISAASHBYPFZYAJ-UHFFFAOYSA-N
XLogP3.90
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988316
1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide
CID 168988352
1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988206
N-[2-(4-aminopiperidin-1-yl)-5-fluoro-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988145
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-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988646
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-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988686
1-(2,6-difluorophenyl)-N-(7-fluoro-1-propan-2-yl-4-pyrrolidin-1-ylindazol-5-yl)-6-oxopyridazine-3-carboxamide;methanamine
CID 168988904
1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168989081
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
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-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (CID 168988306) is 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is CNCc1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is ISAASHBYPFZYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-16(2)30-20-9-10-21(24(17(20)15-29-3)33-13-4-5-14-33)31-26(36)22-11-12-23(35)34(32-22)25-18(27)7-6-8-19(25)28/h6-12,16,29-30H,4-5,13-15H2,1-3H3,(H,31,36).
What are the key properties of 1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?
1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 3.90, 8 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-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).