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

C34H29FN8O3 — CID 118334533

IUPAC1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCc1cccc(-c2nc3c(NC(=O)C4CC(F)CN4C(=O)Cn4cc(C(N)=O)c5cc(-c6ccnnc6)ccc54)cccc3[nH]2)c1
InChIInChI=1S/C34H29FN8O3/c1-19-4-2-5-21(12-19)33-39-26-6-3-7-27(31(26)41-33)40-34(46)29-14-23(35)16-43(29)30(44)18-42-17-25(32(36)45)24-13-20(8-9-28(24)42)22-10-11-37-38-15-22/h2-13,15,17,23,29H,14,16,18H2,1H3,(H2,36,45)(H,39,41)(H,40,46)
InChIKeyQOQXFQOKHXEEDQ-UHFFFAOYSA-N
MW616.66 g/mol
LogP4.63
Rot. Bonds7

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

1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (PubChem CID 118334533) has the molecular formula C34H29FN8O3 and a molecular weight of 616.66 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-ylindole-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-ylindole-3-carboxamide
PubChem CID118334533
Molecular FormulaC34H29FN8O3
Molecular Weight616.66 g/mol
Exact Mass616.23
IUPAC Name1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCc1cccc(-c2nc3c(NC(=O)C4CC(F)CN4C(=O)Cn4cc(C(N)=O)c5cc(-c6ccnnc6)ccc54)cccc3[nH]2)c1
InChIInChI=1S/C34H29FN8O3/c1-19-4-2-5-21(12-19)33-39-26-6-3-7-27(31(26)41-33)40-34(46)29-14-23(35)16-43(29)30(44)18-42-17-25(32(36)45)24-13-20(8-9-28(24)42)22-10-11-37-38-15-22/h2-13,15,17,23,29H,14,16,18H2,1H3,(H2,36,45)(H,39,41)(H,40,46)
InChIKeyQOQXFQOKHXEEDQ-UHFFFAOYSA-N
XLogP4.63
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.66
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-ylindole-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-ylindole-3-carboxamide (CID 118334533) is 1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-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-ylindole-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-ylindole-3-carboxamide is Cc1cccc(-c2nc3c(NC(=O)C4CC(F)CN4C(=O)Cn4cc(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-ylindole-3-carboxamide?
The InChIKey is QOQXFQOKHXEEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O3/c1-19-4-2-5-21(12-19)33-39-26-6-3-7-27(31(26)41-33)40-34(46)29-14-23(35)16-43(29)30(44)18-42-17-25(32(36)45)24-13-20(8-9-28(24)42)22-10-11-37-38-15-22/h2-13,15,17,23,29H,14,16,18H2,1H3,(H2,36,45)(H,39,41)(H,40,46).
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-ylindole-3-carboxamide?
1-[2-[4-fluoro-2-[[2-(3-methylphenyl)-1H-benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide has a molecular weight of 616.66 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-ylindole-3-carboxamide is sourced from PubChem (CID 118334533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).