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

C34H30FN9O3 — CID 118334369

IUPAC1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1ccccc1-c1nc2c(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cccc2n1C
InChIInChI=1S/C34H30FN9O3/c1-19-6-3-4-7-23(19)33-40-31-25(8-5-9-27(31)42(33)2)39-34(47)28-15-22(35)17-43(28)29(45)18-44-26-11-10-20(21-12-13-37-38-16-21)14-24(26)30(41-44)32(36)46/h3-14,16,22,28H,15,17-18H2,1-2H3,(H2,36,46)(H,39,47)
InChIKeyFIVDKDKZSGRDET-UHFFFAOYSA-N
MW631.67 g/mol
LogP4.03
Rot. Bonds7

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

1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334369) has the molecular formula C34H30FN9O3 and a molecular weight of 631.67 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334369
Molecular FormulaC34H30FN9O3
Molecular Weight631.67 g/mol
Exact Mass631.25
IUPAC Name1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1ccccc1-c1nc2c(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cccc2n1C
InChIInChI=1S/C34H30FN9O3/c1-19-6-3-4-7-23(19)33-40-31-25(8-5-9-27(31)42(33)2)39-34(47)28-15-22(35)17-43(28)29(45)18-44-26-11-10-20(21-12-13-37-38-16-21)14-24(26)30(41-44)32(36)46/h3-14,16,22,28H,15,17-18H2,1-2H3,(H2,36,46)(H,39,47)
InChIKeyFIVDKDKZSGRDET-UHFFFAOYSA-N
XLogP4.03
TPSA153.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)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-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334369) is 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)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-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1ccccc1-c1nc2c(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cccc2n1C.
What is the InChIKey of 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is FIVDKDKZSGRDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN9O3/c1-19-6-3-4-7-23(19)33-40-31-25(8-5-9-27(31)42(33)2)39-34(47)28-15-22(35)17-43(28)29(45)18-44-26-11-10-20(21-12-13-37-38-16-21)14-24(26)30(41-44)32(36)46/h3-14,16,22,28H,15,17-18H2,1-2H3,(H2,36,46)(H,39,47).
What are the key properties of 1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 631.67 g/mol, XLogP of 4.03, 7 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-[[1-methyl-2-(2-methylphenyl)benzimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).