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

C18H16ClFN4O — CID 165032758

IUPAC1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFc1cc(-c2nnc(NC[C@H]3CCCO3)c3cnccc23)ccc1Cl
InChIInChI=1S/C18H16ClFN4O/c19-15-4-3-11(8-16(15)20)17-13-5-6-21-10-14(13)18(24-23-17)22-9-12-2-1-7-25-12/h3-6,8,10,12H,1-2,7,9H2,(H,22,24)/t12-/m1/s1
InChIKeyMXMVSDFFGOJSKX-GFCCVEGCSA-N
MW358.80 g/mol
LogP4.08
Rot. Bonds4

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

1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 165032758) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID165032758
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFc1cc(-c2nnc(NC[C@H]3CCCO3)c3cnccc23)ccc1Cl
InChIInChI=1S/C18H16ClFN4O/c19-15-4-3-11(8-16(15)20)17-13-5-6-21-10-14(13)18(24-23-17)22-9-12-2-1-7-25-12/h3-6,8,10,12H,1-2,7,9H2,(H,22,24)/t12-/m1/s1
InChIKeyMXMVSDFFGOJSKX-GFCCVEGCSA-N
XLogP4.08
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine (CID 165032758) is 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine is Fc1cc(-c2nnc(NC[C@H]3CCCO3)c3cnccc23)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is MXMVSDFFGOJSKX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c19-15-4-3-11(8-16(15)20)17-13-5-6-21-10-14(13)18(24-23-17)22-9-12-2-1-7-25-12/h3-6,8,10,12H,1-2,7,9H2,(H,22,24)/t12-/m1/s1.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 358.80 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 165032758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).