4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

C18H19ClF4N6O — CID 142546781

IUPAC4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESCC(c1cc(F)ccc1C(F)(F)F)N(N)C1=C(N)CN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H19ClF4N6O/c1-9(11-6-10(20)2-3-12(11)18(21,22)23)29(25)14-4-5-28(8-13(14)24)15-7-26-27-17(30)16(15)19/h2-3,6-7,9H,4-5,8,24-25H2,1H3,(H,27,30)
InChIKeyVHHOXJKDABPLIG-UHFFFAOYSA-N
MW446.84 g/mol
LogP2.90
Rot. Bonds4

About 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 142546781) has the molecular formula C18H19ClF4N6O and a molecular weight of 446.84 g/mol. Its IUPAC name is 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID142546781
Molecular FormulaC18H19ClF4N6O
Molecular Weight446.84 g/mol
Exact Mass446.12
IUPAC Name4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESCC(c1cc(F)ccc1C(F)(F)F)N(N)C1=C(N)CN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H19ClF4N6O/c1-9(11-6-10(20)2-3-12(11)18(21,22)23)29(25)14-4-5-28(8-13(14)24)15-7-26-27-17(30)16(15)19/h2-3,6-7,9H,4-5,8,24-25H2,1H3,(H,27,30)
InChIKeyVHHOXJKDABPLIG-UHFFFAOYSA-N
XLogP2.90
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546851
4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546868
5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138471944
4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 138483970
4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine
CID 142546642
7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
CID 146467183
5-chloro-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471903
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 155698008
5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 175629798
5-chloro-4-[1-[(1R)-1-[2-(difluoromethyl)-4-fluorophenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471784
5-chloro-4-[3-[4-fluoro-2-(trifluoromethyl)anilino]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 164855190
3-[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanenitrile
CID 172554476

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (CID 142546781) is 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is CC(c1cc(F)ccc1C(F)(F)F)N(N)C1=C(N)CN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is VHHOXJKDABPLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N6O/c1-9(11-6-10(20)2-3-12(11)18(21,22)23)29(25)14-4-5-28(8-13(14)24)15-7-26-27-17(30)16(15)19/h2-3,6-7,9H,4-5,8,24-25H2,1H3,(H,27,30).
What are the key properties of 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 446.84 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 142546781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).