N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide

C24H22F3N7O2 — CID 173497181

IUPACN-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide
SMILESNC(=C/C(=N\c1ccc(NC(=O)c2cccc(N3CCOCC3)c2)nn1)C(F)(F)F)c1cccnc1
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)20(14-19(28)17-4-2-8-29-15-17)30-21-6-7-22(33-32-21)31-23(35)16-3-1-5-18(13-16)34-9-11-36-12-10-34/h1-8,13-15H,9-12,28H2,(H,31,33,35)/b19-14?,30-20+
InChIKeyYWOBJNWVPXRZNK-IBQYZROOSA-N
MW497.48 g/mol
LogP3.60
Rot. Bonds6

About N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide

N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide (PubChem CID 173497181) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 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]-3-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide
PubChem CID173497181
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC NameN-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide
SMILESNC(=C/C(=N\c1ccc(NC(=O)c2cccc(N3CCOCC3)c2)nn1)C(F)(F)F)c1cccnc1
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)20(14-19(28)17-4-2-8-29-15-17)30-21-6-7-22(33-32-21)31-23(35)16-3-1-5-18(13-16)34-9-11-36-12-10-34/h1-8,13-15H,9-12,28H2,(H,31,33,35)/b19-14?,30-20+
InChIKeyYWOBJNWVPXRZNK-IBQYZROOSA-N
XLogP3.60
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-3-morpholin-4-ylbenzamide with MolForge

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Related Compounds

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-[3-[(5-morpholin-4-yl-2-pyridinyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55634320
N-(2,4-dimorpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24676967
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
N-(5-morpholin-4-yl-2-pyridinyl)-3-(tetrazol-1-yl)benzamide
CID 134053219
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 1081261
3-(carbamoylamino)-N-(3-morpholin-4-ylphenyl)benzamide
CID 86821869
3-chloro-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 38139828
N-[6-(4-formylpiperazin-1-yl)pyridazin-3-yl]pyridine-3-carboxamide
CID 113040477
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113048977

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]-3-morpholin-4-ylbenzamide?
The IUPAC name of 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) is N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide.
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]-3-morpholin-4-ylbenzamide?
The canonical SMILES for N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide is NC(=C/C(=N\c1ccc(NC(=O)c2cccc(N3CCOCC3)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]-3-morpholin-4-ylbenzamide?
The InChIKey is YWOBJNWVPXRZNK-IBQYZROOSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c25-24(26,27)20(14-19(28)17-4-2-8-29-15-17)30-21-6-7-22(33-32-21)31-23(35)16-3-1-5-18(13-16)34-9-11-36-12-10-34/h1-8,13-15H,9-12,28H2,(H,31,33,35)/b19-14?,30-20+.
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]-3-morpholin-4-ylbenzamide?
N-[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]-3-morpholin-4-ylbenzamide has a molecular weight of 497.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-morpholin-4-ylbenzamide is sourced from PubChem (CID 173497181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).