3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C20H21F3N6O — CID 142787848

IUPAC3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCc1cccc(C(N)=O)c1Nc1cc(Nc2cnn(C(C)C)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H21F3N6O/c1-11(2)29-10-13(8-26-29)27-17-7-16(15(9-25-17)20(21,22)23)28-18-12(3)5-4-6-14(18)19(24)30/h4-11H,1-3H3,(H2,24,30)(H2,25,27,28)
InChIKeyKQDHZCWADRYOTD-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.77
Rot. Bonds6

About 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 142787848) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID142787848
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCc1cccc(C(N)=O)c1Nc1cc(Nc2cnn(C(C)C)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H21F3N6O/c1-11(2)29-10-13(8-26-29)27-17-7-16(15(9-25-17)20(21,22)23)28-18-12(3)5-4-6-14(18)19(24)30/h4-11H,1-3H3,(H2,24,30)(H2,25,27,28)
InChIKeyKQDHZCWADRYOTD-UHFFFAOYSA-N
XLogP4.77
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-methylbenzamide
CID 66992529
2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 115545956
N-[5-bromo-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazol-4-amine
CID 107286235
2-[[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]benzamide
CID 91000279
1-[4-[(2,3-difluorophenyl)methylamino]-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazin-3-yl]ethanone
CID 129266323
ethyl 2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzoate
CID 115545957
3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 55131641
3-chloro-2-[[2-(4-methoxyphenoxy)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 57390771
N-methyl-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridazine-3-carboxamide
CID 79207867
2-[[5-methyl-2-(pyridin-4-ylamino)-4-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117076912
2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-6-(methoxymethyl)benzamide
CID 123423223
4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 171818672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 142787848) is 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is Cc1cccc(C(N)=O)c1Nc1cc(Nc2cnn(C(C)C)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is KQDHZCWADRYOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-11(2)29-10-13(8-26-29)27-17-7-16(15(9-25-17)20(21,22)23)28-18-12(3)5-4-6-14(18)19(24)30/h4-11H,1-3H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 418.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 142787848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).