1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C33H33F2N9O3 — CID 118334459

IUPAC1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCC1CCC(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)(c2nc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C33H33F2N9O3/c1-18-6-9-33(10-7-18,32-39-24-4-3-21(34)13-25(24)40-32)41-31(47)27-14-22(35)16-43(27)28(45)17-44-26-5-2-19(20-8-11-37-38-15-20)12-23(26)29(42-44)30(36)46/h2-5,8,11-13,15,18,22,27H,6-7,9-10,14,16-17H2,1H3,(H2,36,46)(H,39,40)(H,41,47)
InChIKeyGLNYXIPSIXEXLN-UHFFFAOYSA-N
MW641.68 g/mol
LogP3.77
Rot. Bonds7

About 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334459) has the molecular formula C33H33F2N9O3 and a molecular weight of 641.68 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334459
Molecular FormulaC33H33F2N9O3
Molecular Weight641.68 g/mol
Exact Mass641.27
IUPAC Name1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCC1CCC(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)(c2nc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C33H33F2N9O3/c1-18-6-9-33(10-7-18,32-39-24-4-3-21(34)13-25(24)40-32)41-31(47)27-14-22(35)16-43(27)28(45)17-44-26-5-2-19(20-8-11-37-38-15-20)12-23(26)29(42-44)30(36)46/h2-5,8,11-13,15,18,22,27H,6-7,9-10,14,16-17H2,1H3,(H2,36,46)(H,39,40)(H,41,47)
InChIKeyGLNYXIPSIXEXLN-UHFFFAOYSA-N
XLogP3.77
TPSA164.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.68
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]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-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334459) is 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is CC1CCC(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)(c2nc3ccc(F)cc3[nH]2)CC1.
What is the InChIKey of 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is GLNYXIPSIXEXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N9O3/c1-18-6-9-33(10-7-18,32-39-24-4-3-21(34)13-25(24)40-32)41-31(47)27-14-22(35)16-43(27)28(45)17-44-26-5-2-19(20-8-11-37-38-15-20)12-23(26)29(42-44)30(36)46/h2-5,8,11-13,15,18,22,27H,6-7,9-10,14,16-17H2,1H3,(H2,36,46)(H,39,40)(H,41,47).
What are the key properties of 1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 641.68 g/mol, XLogP of 3.77, 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-[[1-(6-fluoro-1H-benzimidazol-2-yl)-4-methylcyclohexyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).