2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide

C28H22N6O3 — CID 122653159

IUPAC2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide
SMILESCNC(=O)c1cccc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5cccc(C#N)c5)cc4C)c3N)cc12
InChIInChI=1S/C28H22N6O3/c1-16-11-19(37-18-6-3-5-17(12-18)14-29)9-10-25(16)34-27(30)22(15-32-34)26(35)24-13-21-20(28(36)31-2)7-4-8-23(21)33-24/h3-13,15,33H,30H2,1-2H3,(H,31,36)
InChIKeyQWWSDFMIXCJUAQ-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.50
Rot. Bonds6

About 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide

2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide (PubChem CID 122653159) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide.

Molecular Properties

Compound Name2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide
PubChem CID122653159
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide
SMILESCNC(=O)c1cccc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5cccc(C#N)c5)cc4C)c3N)cc12
InChIInChI=1S/C28H22N6O3/c1-16-11-19(37-18-6-3-5-17(12-18)14-29)9-10-25(16)34-27(30)22(15-32-34)26(35)24-13-21-20(28(36)31-2)7-4-8-23(21)33-24/h3-13,15,33H,30H2,1-2H3,(H,31,36)
InChIKeyQWWSDFMIXCJUAQ-UHFFFAOYSA-N
XLogP4.50
TPSA138.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide?
The IUPAC name of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide (CID 122653159) is 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide.
What is the SMILES notation for 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide?
The canonical SMILES for 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide is CNC(=O)c1cccc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5cccc(C#N)c5)cc4C)c3N)cc12.
What is the InChIKey of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide?
The InChIKey is QWWSDFMIXCJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-16-11-19(37-18-6-3-5-17(12-18)14-29)9-10-25(16)34-27(30)22(15-32-34)26(35)24-13-21-20(28(36)31-2)7-4-8-23(21)33-24/h3-13,15,33H,30H2,1-2H3,(H,31,36).
What are the key properties of 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide?
2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-N-methyl-1H-indole-4-carboxamide is sourced from PubChem (CID 122653159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).