1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C33H28FN9O3 — CID 118334419

IUPAC1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1cccc(-c2nc3c(NC(=O)C4CC(F)CN4C(=O)Cn4nc(C(N)=O)c5cc(-c6ccnnc6)ccc54)cccc3[nH]2)c1
InChIInChI=1S/C33H28FN9O3/c1-18-4-2-5-20(12-18)32-38-24-6-3-7-25(30(24)40-32)39-33(46)27-14-22(34)16-42(27)28(44)17-43-26-9-8-19(21-10-11-36-37-15-21)13-23(26)29(41-43)31(35)45/h2-13,15,22,27H,14,16-17H2,1H3,(H2,35,45)(H,38,40)(H,39,46)
InChIKeyYBBZYVVZXKPKDX-UHFFFAOYSA-N
MW617.65 g/mol
LogP4.02
Rot. Bonds7

About 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334419) has the molecular formula C33H28FN9O3 and a molecular weight of 617.65 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334419
Molecular FormulaC33H28FN9O3
Molecular Weight617.65 g/mol
Exact Mass617.23
IUPAC Name1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1cccc(-c2nc3c(NC(=O)C4CC(F)CN4C(=O)Cn4nc(C(N)=O)c5cc(-c6ccnnc6)ccc54)cccc3[nH]2)c1
InChIInChI=1S/C33H28FN9O3/c1-18-4-2-5-20(12-18)32-38-24-6-3-7-25(30(24)40-32)39-33(46)27-14-22(34)16-42(27)28(44)17-43-26-9-8-19(21-10-11-36-37-15-21)13-23(26)29(41-43)31(35)45/h2-13,15,22,27H,14,16-17H2,1H3,(H2,35,45)(H,38,40)(H,39,46)
InChIKeyYBBZYVVZXKPKDX-UHFFFAOYSA-N
XLogP4.02
TPSA164.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334419) is 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-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-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1cccc(-c2nc3c(NC(=O)C4CC(F)CN4C(=O)Cn4nc(C(N)=O)c5cc(-c6ccnnc6)ccc54)cccc3[nH]2)c1.
What is the InChIKey of 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is YBBZYVVZXKPKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN9O3/c1-18-4-2-5-20(12-18)32-38-24-6-3-7-25(30(24)40-32)39-33(46)27-14-22(34)16-42(27)28(44)17-43-26-9-8-19(21-10-11-36-37-15-21)13-23(26)29(41-43)31(35)45/h2-13,15,22,27H,14,16-17H2,1H3,(H2,35,45)(H,38,40)(H,39,46).
What are the key properties of 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).