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

C25H23F3N6O2 — CID 164625635

IUPACN-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c(C)n2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O2/c1-13-3-7-17(10-20(13)25(26,27)28)29-22(35)12-34-11-19(14(2)33-34)16-6-8-18-21(9-16)31-32-23(18)30-24(36)15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,29,35)(H2,30,31,32,36)
InChIKeyRIBUYPLGZNPKLX-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.05
Rot. Bonds6

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

N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide (PubChem CID 164625635) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
PubChem CID164625635
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c(C)n2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O2/c1-13-3-7-17(10-20(13)25(26,27)28)29-22(35)12-34-11-19(14(2)33-34)16-6-8-18-21(9-16)31-32-23(18)30-24(36)15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,29,35)(H2,30,31,32,36)
InChIKeyRIBUYPLGZNPKLX-UHFFFAOYSA-N
XLogP5.05
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide (CID 164625635) is N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide is Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c(C)n2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The InChIKey is RIBUYPLGZNPKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-13-3-7-17(10-20(13)25(26,27)28)29-22(35)12-34-11-19(14(2)33-34)16-6-8-18-21(9-16)31-32-23(18)30-24(36)15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,29,35)(H2,30,31,32,36).
What are the key properties of N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide has a molecular weight of 496.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164625635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).