4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C22H23ClF3N5O — CID 60504252

IUPAC4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)N(C)Cc1ccccc1CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C22H23ClF3N5O/c1-14(2)30(3)13-16-7-5-4-6-15(16)10-27-18-12-29-31(21(32)20(18)23)19-9-8-17(11-28-19)22(24,25)26/h4-9,11-12,14,27H,10,13H2,1-3H3
InChIKeySEFNVOILPHFISH-UHFFFAOYSA-N
MW465.91 g/mol
LogP4.75
Rot. Bonds7

About 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 60504252) has the molecular formula C22H23ClF3N5O and a molecular weight of 465.91 g/mol. Its IUPAC name is 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID60504252
Molecular FormulaC22H23ClF3N5O
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Name4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)N(C)Cc1ccccc1CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C22H23ClF3N5O/c1-14(2)30(3)13-16-7-5-4-6-15(16)10-27-18-12-29-31(21(32)20(18)23)19-9-8-17(11-28-19)22(24,25)26/h4-9,11-12,14,27H,10,13H2,1-3H3
InChIKeySEFNVOILPHFISH-UHFFFAOYSA-N
XLogP4.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 60504252) is 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CC(C)N(C)Cc1ccccc1CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is SEFNVOILPHFISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O/c1-14(2)30(3)13-16-7-5-4-6-15(16)10-27-18-12-29-31(21(32)20(18)23)19-9-8-17(11-28-19)22(24,25)26/h4-9,11-12,14,27H,10,13H2,1-3H3.
What are the key properties of 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 465.91 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 60504252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).