N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide

C22H18F3N5O2 — CID 162492459

IUPACN-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)c1ccc(NC(=O)C/C=C/c2cccnc2)cn1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)15-6-8-18(17(26)11-15)30-21(32)19-9-7-16(13-28-19)29-20(31)5-1-3-14-4-2-10-27-12-14/h1-4,6-13H,5,26H2,(H,29,31)(H,30,32)/b3-1+
InChIKeyQZPSWRREXPGEMP-HNQUOIGGSA-N
MW441.41 g/mol
LogP4.37
Rot. Bonds6

About N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide

N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide (PubChem CID 162492459) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide
PubChem CID162492459
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC NameN-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)c1ccc(NC(=O)C/C=C/c2cccnc2)cn1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)15-6-8-18(17(26)11-15)30-21(32)19-9-7-16(13-28-19)29-20(31)5-1-3-14-4-2-10-27-12-14/h1-4,6-13H,5,26H2,(H,29,31)(H,30,32)/b3-1+
InChIKeyQZPSWRREXPGEMP-HNQUOIGGSA-N
XLogP4.37
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide (CID 162492459) is N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide is Nc1cc(C(F)(F)F)ccc1NC(=O)c1ccc(NC(=O)C/C=C/c2cccnc2)cn1.
What is the InChIKey of N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide?
The InChIKey is QZPSWRREXPGEMP-HNQUOIGGSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)15-6-8-18(17(26)11-15)30-21(32)19-9-7-16(13-28-19)29-20(31)5-1-3-14-4-2-10-27-12-14/h1-4,6-13H,5,26H2,(H,29,31)(H,30,32)/b3-1+.
What are the key properties of N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide?
N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(trifluoromethyl)phenyl]-5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 162492459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).