2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one

C19H18F3N5O2 — CID 171830930

IUPAC2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C14H9F3N4O.C5H9NO/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;1-6-4-2-3-5(6)7/h1-6,22H,(H2,18,21);2-4H2,1H3
InChIKeyKBLSPCQQMZWCMW-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.24
Rot. Bonds1

About 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one

2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one (PubChem CID 171830930) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one
PubChem CID171830930
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C14H9F3N4O.C5H9NO/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;1-6-4-2-3-5(6)7/h1-6,22H,(H2,18,21);2-4H2,1H3
InChIKeyKBLSPCQQMZWCMW-UHFFFAOYSA-N
XLogP3.24
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
The IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one (CID 171830930) is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one.
What is the SMILES notation for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
The canonical SMILES for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one is CN1CCCC1=O.Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.
What is the InChIKey of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
The InChIKey is KBLSPCQQMZWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O.C5H9NO/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;1-6-4-2-3-5(6)7/h1-6,22H,(H2,18,21);2-4H2,1H3.
What are the key properties of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one?
2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one has a molecular weight of 405.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-methylpyrrolidin-2-one is sourced from PubChem (CID 171830930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).