1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide

C25H21F3N8O2 — CID 163215261

IUPAC1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cnn(C)c5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N8O2/c1-14-3-5-18(8-20(14)25(26,27)28)31-22(37)13-36-12-16(9-30-36)15-4-6-19-21(7-15)33-34-23(19)32-24(38)17-10-29-35(2)11-17/h3-12H,13H2,1-2H3,(H,31,37)(H2,32,33,34,38)
InChIKeyFBUQAQFCVKLDNZ-UHFFFAOYSA-N
MW522.49 g/mol
LogP4.38
Rot. Bonds6

About 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide

1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide (PubChem CID 163215261) has the molecular formula C25H21F3N8O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide
PubChem CID163215261
Molecular FormulaC25H21F3N8O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cnn(C)c5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N8O2/c1-14-3-5-18(8-20(14)25(26,27)28)31-22(37)13-36-12-16(9-30-36)15-4-6-19-21(7-15)33-34-23(19)32-24(38)17-10-29-35(2)11-17/h3-12H,13H2,1-2H3,(H,31,37)(H2,32,33,34,38)
InChIKeyFBUQAQFCVKLDNZ-UHFFFAOYSA-N
XLogP4.38
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide (CID 163215261) is 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide is Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cnn(C)c5)n[nH]c4c3)cn2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide?
The InChIKey is FBUQAQFCVKLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O2/c1-14-3-5-18(8-20(14)25(26,27)28)31-22(37)13-36-12-16(9-30-36)15-4-6-19-21(7-15)33-34-23(19)32-24(38)17-10-29-35(2)11-17/h3-12H,13H2,1-2H3,(H,31,37)(H2,32,33,34,38).
What are the key properties of 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide?
1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 163215261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).