6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine

C25H32ClFN4O — CID 142562194

IUPAC6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine
SMILESFc1ccc(Cl)c(-c2ccc(NCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIInChI=1S/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30)
InChIKeyMKHOTMVHFYJIAH-UHFFFAOYSA-N
MW459.01 g/mol
LogP5.27
Rot. Bonds6

About 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine

6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine (PubChem CID 142562194) has the molecular formula C25H32ClFN4O and a molecular weight of 459.01 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine
PubChem CID142562194
Molecular FormulaC25H32ClFN4O
Molecular Weight459.01 g/mol
Exact Mass458.22
IUPAC Name6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine
SMILESFc1ccc(Cl)c(-c2ccc(NCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIInChI=1S/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30)
InChIKeyMKHOTMVHFYJIAH-UHFFFAOYSA-N
XLogP5.27
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine (CID 142562194) is 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine is Fc1ccc(Cl)c(-c2ccc(NCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1.
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine?
The InChIKey is MKHOTMVHFYJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O/c26-22-2-1-20(27)13-21(22)23-3-4-24(30-29-23)28-16-19-14-25(15-19)7-9-31(10-8-25)17-18-5-11-32-12-6-18/h1-4,13,18-19H,5-12,14-17H2,(H,28,30).
What are the key properties of 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine?
6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine has a molecular weight of 459.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluorophenyl)-N-[[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]methyl]pyridazin-3-amine is sourced from PubChem (CID 142562194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).