N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

C34H34ClFN8O3 — CID 66576141

IUPACN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(Cl)cc34)nn2)c1C
InChIInChI=1S/C34H34ClFN8O3/c1-3-4-30(45)27-18-37-44(22(27)2)32-12-11-31(39-40-32)38-34(47)28-20-43(29-10-7-24(35)17-26(28)29)21-33(46)42-15-13-41(14-16-42)19-23-5-8-25(36)9-6-23/h5-12,17-18,20H,3-4,13-16,19,21H2,1-2H3,(H,38,39,47)
InChIKeyPQUMHKCTUNBECW-UHFFFAOYSA-N
MW657.15 g/mol
LogP5.30
Rot. Bonds10

About N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 66576141) has the molecular formula C34H34ClFN8O3 and a molecular weight of 657.15 g/mol. Its IUPAC name is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID66576141
Molecular FormulaC34H34ClFN8O3
Molecular Weight657.15 g/mol
Exact Mass656.24
IUPAC NameN-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(Cl)cc34)nn2)c1C
InChIInChI=1S/C34H34ClFN8O3/c1-3-4-30(45)27-18-37-44(22(27)2)32-12-11-31(39-40-32)38-34(47)28-20-43(29-10-7-24(35)17-26(28)29)21-33(46)42-15-13-41(14-16-42)19-23-5-8-25(36)9-6-23/h5-12,17-18,20H,3-4,13-16,19,21H2,1-2H3,(H,38,39,47)
InChIKeyPQUMHKCTUNBECW-UHFFFAOYSA-N
XLogP5.30
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.15
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 66576141) is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(Cl)cc34)nn2)c1C.
What is the InChIKey of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is PQUMHKCTUNBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN8O3/c1-3-4-30(45)27-18-37-44(22(27)2)32-12-11-31(39-40-32)38-34(47)28-20-43(29-10-7-24(35)17-26(28)29)21-33(46)42-15-13-41(14-16-42)19-23-5-8-25(36)9-6-23/h5-12,17-18,20H,3-4,13-16,19,21H2,1-2H3,(H,38,39,47).
What are the key properties of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 657.15 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66576141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).