1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C33H32FN9O3 — CID 144912320

IUPAC1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESC=C/C(C)=C(\N=C)N1Cc2cccc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)c2C1
InChIInChI=1S/C33H32FN9O3/c1-4-19(2)32(36-3)41-15-22-6-5-7-26(25(22)17-41)39-33(46)28-13-23(34)16-42(28)29(44)18-43-27-9-8-20(21-10-11-37-38-14-21)12-24(27)30(40-43)31(35)45/h4-12,14,23,28H,1,3,13,15-18H2,2H3,(H2,35,45)(H,39,46)/b32-19+
InChIKeyXYKXGEQGLAGHFL-BIZUNTBRSA-N
MW621.68 g/mol
LogP3.60
Rot. Bonds9

About 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 144912320) has the molecular formula C33H32FN9O3 and a molecular weight of 621.68 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID144912320
Molecular FormulaC33H32FN9O3
Molecular Weight621.68 g/mol
Exact Mass621.26
IUPAC Name1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESC=C/C(C)=C(\N=C)N1Cc2cccc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)c2C1
InChIInChI=1S/C33H32FN9O3/c1-4-19(2)32(36-3)41-15-22-6-5-7-26(25(22)17-41)39-33(46)28-13-23(34)16-42(28)29(44)18-43-27-9-8-20(21-10-11-37-38-14-21)12-24(27)30(40-43)31(35)45/h4-12,14,23,28H,1,3,13,15-18H2,2H3,(H2,35,45)(H,39,46)/b32-19+
InChIKeyXYKXGEQGLAGHFL-BIZUNTBRSA-N
XLogP3.60
TPSA151.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 144912320) is 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is C=C/C(C)=C(\N=C)N1Cc2cccc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)c2C1.
What is the InChIKey of 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is XYKXGEQGLAGHFL-BIZUNTBRSA-N. The full InChI is InChI=1S/C33H32FN9O3/c1-4-19(2)32(36-3)41-15-22-6-5-7-26(25(22)17-41)39-33(46)28-13-23(34)16-42(28)29(44)18-43-27-9-8-20(21-10-11-37-38-14-21)12-24(27)30(40-43)31(35)45/h4-12,14,23,28H,1,3,13,15-18H2,2H3,(H2,35,45)(H,39,46)/b32-19+.
What are the key properties of 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 621.68 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[[2-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 144912320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).