1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H28FN9O3 — CID 118334368

IUPAC1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H28FN9O3/c32-21-13-25(31(44)37-22-4-1-3-19(11-22)26-15-34-27-5-2-10-39(26)27)40(16-21)28(42)17-41-24-7-6-18(20-8-9-35-36-14-20)12-23(24)29(38-41)30(33)43/h1,3-4,6-9,11-12,14-15,21,25H,2,5,10,13,16-17H2,(H2,33,43)(H,37,44)
InChIKeyNCPXXKFGXKGSQJ-UHFFFAOYSA-N
MW593.62 g/mol
LogP2.98
Rot. Bonds7

About 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334368) has the molecular formula C31H28FN9O3 and a molecular weight of 593.62 g/mol. Its IUPAC name is 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334368
Molecular FormulaC31H28FN9O3
Molecular Weight593.62 g/mol
Exact Mass593.23
IUPAC Name1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H28FN9O3/c32-21-13-25(31(44)37-22-4-1-3-19(11-22)26-15-34-27-5-2-10-39(26)27)40(16-21)28(42)17-41-24-7-6-18(20-8-9-35-36-14-20)12-23(24)29(38-41)30(33)43/h1,3-4,6-9,11-12,14-15,21,25H,2,5,10,13,16-17H2,(H2,33,43)(H,37,44)
InChIKeyNCPXXKFGXKGSQJ-UHFFFAOYSA-N
XLogP2.98
TPSA153.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-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-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334368) is 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is NCPXXKFGXKGSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O3/c32-21-13-25(31(44)37-22-4-1-3-19(11-22)26-15-34-27-5-2-10-39(26)27)40(16-21)28(42)17-41-24-7-6-18(20-8-9-35-36-14-20)12-23(24)29(38-41)30(33)43/h1,3-4,6-9,11-12,14-15,21,25H,2,5,10,13,16-17H2,(H2,33,43)(H,37,44).
What are the key properties of 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).