N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide

C26H25F3N6O2 — CID 163215254

IUPACN-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)Cn2nc(C)c(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c2C)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N6O2/c1-13-4-8-18(11-20(13)26(27,28)29)30-22(36)12-35-15(3)23(14(2)34-35)17-7-9-19-21(10-17)32-33-24(19)31-25(37)16-5-6-16/h4,7-11,16H,5-6,12H2,1-3H3,(H,30,36)(H2,31,32,33,37)
InChIKeyNQKVTKFQDDGITH-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.36
Rot. Bonds6

About N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide

N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide (PubChem CID 163215254) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
PubChem CID163215254
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC NameN-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)Cn2nc(C)c(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c2C)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N6O2/c1-13-4-8-18(11-20(13)26(27,28)29)30-22(36)12-35-15(3)23(14(2)34-35)17-7-9-19-21(10-17)32-33-24(19)31-25(37)16-5-6-16/h4,7-11,16H,5-6,12H2,1-3H3,(H,30,36)(H2,31,32,33,37)
InChIKeyNQKVTKFQDDGITH-UHFFFAOYSA-N
XLogP5.36
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide (CID 163215254) is N-[6-[3,5-dimethyl-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-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide is Cc1ccc(NC(=O)Cn2nc(C)c(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c2C)cc1C(F)(F)F.
What is the InChIKey of N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
The InChIKey is NQKVTKFQDDGITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-13-4-8-18(11-20(13)26(27,28)29)30-22(36)12-35-15(3)23(14(2)34-35)17-7-9-19-21(10-17)32-33-24(19)31-25(37)16-5-6-16/h4,7-11,16H,5-6,12H2,1-3H3,(H,30,36)(H2,31,32,33,37).
What are the key properties of N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide?
N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide has a molecular weight of 510.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3,5-dimethyl-1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163215254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).