N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide

C24H20F3N5O2 — CID 176509991

IUPACN-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESCc1ccccc1Nc1ncc(-c2cnn(C)c2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F3N5O2/c1-15-5-3-4-6-20(15)30-22-21(11-17(12-28-22)18-13-29-32(2)14-18)31-23(33)16-7-9-19(10-8-16)34-24(25,26)27/h3-14H,1-2H3,(H,28,30)(H,31,33)
InChIKeyMHZKVKMQAKEBOB-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.69
Rot. Bonds6

About N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide

N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (PubChem CID 176509991) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
PubChem CID176509991
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC NameN-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESCc1ccccc1Nc1ncc(-c2cnn(C)c2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F3N5O2/c1-15-5-3-4-6-20(15)30-22-21(11-17(12-28-22)18-13-29-32(2)14-18)31-23(33)16-7-9-19(10-8-16)34-24(25,26)27/h3-14H,1-2H3,(H,28,30)(H,31,33)
InChIKeyMHZKVKMQAKEBOB-UHFFFAOYSA-N
XLogP5.69
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (CID 176509991) is N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is Cc1ccccc1Nc1ncc(-c2cnn(C)c2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is MHZKVKMQAKEBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-15-5-3-4-6-20(15)30-22-21(11-17(12-28-22)18-13-29-32(2)14-18)31-23(33)16-7-9-19(10-8-16)34-24(25,26)27/h3-14H,1-2H3,(H,28,30)(H,31,33).
What are the key properties of N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 467.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 176509991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).