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IQGUQGBZPNFZPM-UHFFFAOYSA-N

C30H33Cl2F3N8O3 — CID 70926961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide;hydrochloride
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCC(F)(F)F)CC4)c4ccc(Cl)cc34)nn2)c1C.Cl
InChIInChI=1S/C30H32ClF3N8O3.ClH/c1-3-4-25(43)22-16-35-42(19(22)2)27-8-7-26(37-38-27)36-29(45)23-17-41(24-6-5-20(31)15-21(23)24)18-28(44)40-13-11-39(12-14-40)10-9-30(32,33)34;/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,36,37,45);1H
InChIKeyIQGUQGBZPNFZPM-UHFFFAOYSA-N
MW681.55 g/mol
LogP5.33
Rot. Bonds10

About IQGUQGBZPNFZPM-UHFFFAOYSA-N

IQGUQGBZPNFZPM-UHFFFAOYSA-N (PubChem CID 70926961) has the molecular formula C30H33Cl2F3N8O3 and a molecular weight of 681.55 g/mol. Its IUPAC name is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameIQGUQGBZPNFZPM-UHFFFAOYSA-N
PubChem CID70926961
Molecular FormulaC30H33Cl2F3N8O3
Molecular Weight681.55 g/mol
Exact Mass680.20
IUPAC NameN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide;hydrochloride
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCC(F)(F)F)CC4)c4ccc(Cl)cc34)nn2)c1C.Cl
InChIInChI=1S/C30H32ClF3N8O3.ClH/c1-3-4-25(43)22-16-35-42(19(22)2)27-8-7-26(37-38-27)36-29(45)23-17-41(24-6-5-20(31)15-21(23)24)18-28(44)40-13-11-39(12-14-40)10-9-30(32,33)34;/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,36,37,45);1H
InChIKeyIQGUQGBZPNFZPM-UHFFFAOYSA-N
XLogP5.33
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of IQGUQGBZPNFZPM-UHFFFAOYSA-N?
The IUPAC name of IQGUQGBZPNFZPM-UHFFFAOYSA-N (CID 70926961) is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for IQGUQGBZPNFZPM-UHFFFAOYSA-N?
The canonical SMILES for IQGUQGBZPNFZPM-UHFFFAOYSA-N is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCC(F)(F)F)CC4)c4ccc(Cl)cc34)nn2)c1C.Cl.
What is the InChIKey of IQGUQGBZPNFZPM-UHFFFAOYSA-N?
The InChIKey is IQGUQGBZPNFZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O3.ClH/c1-3-4-25(43)22-16-35-42(19(22)2)27-8-7-26(37-38-27)36-29(45)23-17-41(24-6-5-20(31)15-21(23)24)18-28(44)40-13-11-39(12-14-40)10-9-30(32,33)34;/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,36,37,45);1H.
What are the key properties of IQGUQGBZPNFZPM-UHFFFAOYSA-N?
IQGUQGBZPNFZPM-UHFFFAOYSA-N has a molecular weight of 681.55 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for IQGUQGBZPNFZPM-UHFFFAOYSA-N is sourced from PubChem (CID 70926961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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