N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide

C23H16F3N9O — CID 173497200

IUPACN-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide
SMILESNC(=C/C(=N\c1ccc(NC(=O)c2ccnc(-c3cncnc3)c2)nn1)C(F)(F)F)c1cccnc1
InChIInChI=1S/C23H16F3N9O/c24-23(25,26)19(9-17(27)15-2-1-6-28-10-15)32-20-3-4-21(35-34-20)33-22(36)14-5-7-31-18(8-14)16-11-29-13-30-12-16/h1-13H,27H2,(H,33,35,36)/b17-9?,32-19+
InChIKeyGPAKXIMHKFAVFG-LWMBJVGJSA-N
MW491.44 g/mol
LogP3.61
Rot. Bonds6

About N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide

N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide (PubChem CID 173497200) has the molecular formula C23H16F3N9O and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide
PubChem CID173497200
Molecular FormulaC23H16F3N9O
Molecular Weight491.44 g/mol
Exact Mass491.14
IUPAC NameN-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide
SMILESNC(=C/C(=N\c1ccc(NC(=O)c2ccnc(-c3cncnc3)c2)nn1)C(F)(F)F)c1cccnc1
InChIInChI=1S/C23H16F3N9O/c24-23(25,26)19(9-17(27)15-2-1-6-28-10-15)32-20-3-4-21(35-34-20)33-22(36)14-5-7-31-18(8-14)16-11-29-13-30-12-16/h1-13H,27H2,(H,33,35,36)/b17-9?,32-19+
InChIKeyGPAKXIMHKFAVFG-LWMBJVGJSA-N
XLogP3.61
TPSA144.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide with MolForge

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Related Compounds

N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide
CID 173497181
1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
CID 173497162
N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 173497180
N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-6-oxo-1-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 143484192
ethane;2-fluoro-N-(5-methyl-2-pyridinyl)pyridine-4-carboxamide;3-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]pyridine
CID 143484630
N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113048977
N-[3-(2-benzamido-4-pyridinyl)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 140671075
N-[6-(propan-2-ylamino)pyridazin-3-yl]pyridine-3-carboxamide
CID 113037962
N-pyridazin-3-ylpyridine-3-carboxamide
CID 127108426
N-[6-(4-fluoroanilino)pyridazin-3-yl]pyridine-3-carboxamide
CID 113047284
N-[5-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)-2-pyridinyl]pyrimidine-5-carboxamide
CID 129255075
N-[6-(3,5-dimethylanilino)pyridazin-3-yl]pyridine-3-carboxamide
CID 113046442

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide?
The IUPAC name of N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide (CID 173497200) is N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide is NC(=C/C(=N\c1ccc(NC(=O)c2ccnc(-c3cncnc3)c2)nn1)C(F)(F)F)c1cccnc1.
What is the InChIKey of N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide?
The InChIKey is GPAKXIMHKFAVFG-LWMBJVGJSA-N. The full InChI is InChI=1S/C23H16F3N9O/c24-23(25,26)19(9-17(27)15-2-1-6-28-10-15)32-20-3-4-21(35-34-20)33-22(36)14-5-7-31-18(8-14)16-11-29-13-30-12-16/h1-13H,27H2,(H,33,35,36)/b17-9?,32-19+.
What are the key properties of N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide?
N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-2-pyrimidin-5-ylpyridine-4-carboxamide is sourced from PubChem (CID 173497200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).