6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one

C22H27F5N6O — CID 177328135

IUPAC6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCN(N)/C(=C(\N)c1cc(C2CCCCC2)c(=O)n(Cc2ncccc2CC(F)(F)F)n1)C(F)F
InChIInChI=1S/C22H27F5N6O/c1-32(29)19(20(23)24)18(28)16-10-15(13-6-3-2-4-7-13)21(34)33(31-16)12-17-14(8-5-9-30-17)11-22(25,26)27/h5,8-10,13,20H,2-4,6-7,11-12,28-29H2,1H3/b19-18-
InChIKeyZWLJXFBMMMJZRG-HNENSFHCSA-N
MW486.49 g/mol
LogP3.54
Rot. Bonds7

About 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one

6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177328135) has the molecular formula C22H27F5N6O and a molecular weight of 486.49 g/mol. Its IUPAC name is 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177328135
Molecular FormulaC22H27F5N6O
Molecular Weight486.49 g/mol
Exact Mass486.22
IUPAC Name6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESCN(N)/C(=C(\N)c1cc(C2CCCCC2)c(=O)n(Cc2ncccc2CC(F)(F)F)n1)C(F)F
InChIInChI=1S/C22H27F5N6O/c1-32(29)19(20(23)24)18(28)16-10-15(13-6-3-2-4-7-13)21(34)33(31-16)12-17-14(8-5-9-30-17)11-22(25,26)27/h5,8-10,13,20H,2-4,6-7,11-12,28-29H2,1H3/b19-18-
InChIKeyZWLJXFBMMMJZRG-HNENSFHCSA-N
XLogP3.54
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177328135) is 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one is CN(N)/C(=C(\N)c1cc(C2CCCCC2)c(=O)n(Cc2ncccc2CC(F)(F)F)n1)C(F)F.
What is the InChIKey of 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is ZWLJXFBMMMJZRG-HNENSFHCSA-N. The full InChI is InChI=1S/C22H27F5N6O/c1-32(29)19(20(23)24)18(28)16-10-15(13-6-3-2-4-7-13)21(34)33(31-16)12-17-14(8-5-9-30-17)11-22(25,26)27/h5,8-10,13,20H,2-4,6-7,11-12,28-29H2,1H3/b19-18-.
What are the key properties of 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one?
6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 486.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-2-[amino(methyl)amino]-3,3-difluoroprop-1-enyl]-4-cyclohexyl-2-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177328135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).