1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine

C19H18F2N4O — CID 165057813

IUPAC1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFC(F)c1ccc(-c2nnc(NC[C@H]3CCCO3)c3cnccc23)cc1
InChIInChI=1S/C19H18F2N4O/c20-18(21)13-5-3-12(4-6-13)17-15-7-8-22-11-16(15)19(25-24-17)23-10-14-2-1-9-26-14/h3-8,11,14,18H,1-2,9-10H2,(H,23,25)/t14-/m1/s1
InChIKeyQSHASCAOMYPBJV-CQSZACIVSA-N
MW356.38 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine

1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 165057813) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID165057813
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFC(F)c1ccc(-c2nnc(NC[C@H]3CCCO3)c3cnccc23)cc1
InChIInChI=1S/C19H18F2N4O/c20-18(21)13-5-3-12(4-6-13)17-15-7-8-22-11-16(15)19(25-24-17)23-10-14-2-1-9-26-14/h3-8,11,14,18H,1-2,9-10H2,(H,23,25)/t14-/m1/s1
InChIKeyQSHASCAOMYPBJV-CQSZACIVSA-N
XLogP4.22
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine (CID 165057813) is 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine is FC(F)c1ccc(-c2nnc(NC[C@H]3CCCO3)c3cnccc23)cc1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is QSHASCAOMYPBJV-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18F2N4O/c20-18(21)13-5-3-12(4-6-13)17-15-7-8-22-11-16(15)19(25-24-17)23-10-14-2-1-9-26-14/h3-8,11,14,18H,1-2,9-10H2,(H,23,25)/t14-/m1/s1.
What are the key properties of 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 356.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 165057813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).