2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide

C19H18F4N6O — CID 90758130

IUPAC2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide
SMILESCc1nn(C)cc1Nc1cc(Nc2cc(CF)ccc2C(N)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C19H18F4N6O/c1-10-16(9-29(2)28-10)27-17-6-15(13(8-25-17)19(21,22)23)26-14-5-11(7-20)3-4-12(14)18(24)30/h3-6,8-9H,7H2,1-2H3,(H2,24,30)(H2,25,26,27)
InChIKeyWYHAXKSBPLDZHQ-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.20
Rot. Bonds6

About 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide

2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide (PubChem CID 90758130) has the molecular formula C19H18F4N6O and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide
PubChem CID90758130
Molecular FormulaC19H18F4N6O
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide
SMILESCc1nn(C)cc1Nc1cc(Nc2cc(CF)ccc2C(N)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C19H18F4N6O/c1-10-16(9-29(2)28-10)27-17-6-15(13(8-25-17)19(21,22)23)26-14-5-11(7-20)3-4-12(14)18(24)30/h3-6,8-9H,7H2,1-2H3,(H2,24,30)(H2,25,26,27)
InChIKeyWYHAXKSBPLDZHQ-UHFFFAOYSA-N
XLogP4.20
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide?
The IUPAC name of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide (CID 90758130) is 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide.
What is the SMILES notation for 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide?
The canonical SMILES for 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide is Cc1nn(C)cc1Nc1cc(Nc2cc(CF)ccc2C(N)=O)c(C(F)(F)F)cn1.
What is the InChIKey of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide?
The InChIKey is WYHAXKSBPLDZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O/c1-10-16(9-29(2)28-10)27-17-6-15(13(8-25-17)19(21,22)23)26-14-5-11(7-20)3-4-12(14)18(24)30/h3-6,8-9H,7H2,1-2H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide?
2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide has a molecular weight of 422.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-(fluoromethyl)benzamide is sourced from PubChem (CID 90758130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).