1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C28H22Cl2FN9O3 — CID 118334347

IUPAC1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H22Cl2FN9O3/c29-16-2-3-18(20(30)8-16)25-21(11-35-37-25)36-28(43)23-9-17(31)12-39(23)24(41)13-40-22-4-1-14(15-5-6-33-34-10-15)7-19(22)26(38-40)27(32)42/h1-8,10-11,17,23H,9,12-13H2,(H2,32,42)(H,35,37)(H,36,43)
InChIKeyQNTPHHNCOFUBNR-UHFFFAOYSA-N
MW622.45 g/mol
LogP3.87
Rot. Bonds7

About 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334347) has the molecular formula C28H22Cl2FN9O3 and a molecular weight of 622.45 g/mol. Its IUPAC name is 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334347
Molecular FormulaC28H22Cl2FN9O3
Molecular Weight622.45 g/mol
Exact Mass621.12
IUPAC Name1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H22Cl2FN9O3/c29-16-2-3-18(20(30)8-16)25-21(11-35-37-25)36-28(43)23-9-17(31)12-39(23)24(41)13-40-22-4-1-14(15-5-6-33-34-10-15)7-19(22)26(38-40)27(32)42/h1-8,10-11,17,23H,9,12-13H2,(H2,32,42)(H,35,37)(H,36,43)
InChIKeyQNTPHHNCOFUBNR-UHFFFAOYSA-N
XLogP3.87
TPSA164.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.45
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]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-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334347) is 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is QNTPHHNCOFUBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FN9O3/c29-16-2-3-18(20(30)8-16)25-21(11-35-37-25)36-28(43)23-9-17(31)12-39(23)24(41)13-40-22-4-1-14(15-5-6-33-34-10-15)7-19(22)26(38-40)27(32)42/h1-8,10-11,17,23H,9,12-13H2,(H2,32,42)(H,35,37)(H,36,43).
What are the key properties of 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 622.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).