2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide

C33H26ClFN6O3 — CID 126642825

IUPAC2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2N=CCC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H26ClFN6O3/c1-19(42)26-17-40(29-11-10-21(14-25(26)29)22-15-36-20(2)37-16-22)18-31(43)41-30(12-13-38-41)33(44)39-28-9-5-7-24(32(28)35)23-6-3-4-8-27(23)34/h3-11,13-17,30H,12,18H2,1-2H3,(H,39,44)
InChIKeyJGHZDUHCGKVDCA-UHFFFAOYSA-N
MW609.06 g/mol
LogP6.29
Rot. Bonds7

About 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide

2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 126642825) has the molecular formula C33H26ClFN6O3 and a molecular weight of 609.06 g/mol. Its IUPAC name is 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID126642825
Molecular FormulaC33H26ClFN6O3
Molecular Weight609.06 g/mol
Exact Mass608.17
IUPAC Name2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2N=CCC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H26ClFN6O3/c1-19(42)26-17-40(29-11-10-21(14-25(26)29)22-15-36-20(2)37-16-22)18-31(43)41-30(12-13-38-41)33(44)39-28-9-5-7-24(32(28)35)23-6-3-4-8-27(23)34/h3-11,13-17,30H,12,18H2,1-2H3,(H,39,44)
InChIKeyJGHZDUHCGKVDCA-UHFFFAOYSA-N
XLogP6.29
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide (CID 126642825) is 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide is CC(=O)c1cn(CC(=O)N2N=CCC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is JGHZDUHCGKVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClFN6O3/c1-19(42)26-17-40(29-11-10-21(14-25(26)29)22-15-36-20(2)37-16-22)18-31(43)41-30(12-13-38-41)33(44)39-28-9-5-7-24(32(28)35)23-6-3-4-8-27(23)34/h3-11,13-17,30H,12,18H2,1-2H3,(H,39,44).
What are the key properties of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide?
2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 609.06 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 126642825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).