2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one

C25H35ClFN5O2 — CID 168962887

IUPAC2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESNCCCc1cc(F)ccc1NC1CCC(n2ncc(NCC3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C25H35ClFN5O2/c26-24-23(29-14-17-3-2-12-34-16-17)15-30-32(25(24)33)21-8-6-20(7-9-21)31-22-10-5-19(27)13-18(22)4-1-11-28/h5,10,13,15,17,20-21,29,31H,1-4,6-9,11-12,14,16,28H2
InChIKeyNVXNQWPSALJECG-UHFFFAOYSA-N
MW492.04 g/mol
LogP4.36
Rot. Bonds9

About 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one

2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168962887) has the molecular formula C25H35ClFN5O2 and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168962887
Molecular FormulaC25H35ClFN5O2
Molecular Weight492.04 g/mol
Exact Mass491.25
IUPAC Name2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESNCCCc1cc(F)ccc1NC1CCC(n2ncc(NCC3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C25H35ClFN5O2/c26-24-23(29-14-17-3-2-12-34-16-17)15-30-32(25(24)33)21-8-6-20(7-9-21)31-22-10-5-19(27)13-18(22)4-1-11-28/h5,10,13,15,17,20-21,29,31H,1-4,6-9,11-12,14,16,28H2
InChIKeyNVXNQWPSALJECG-UHFFFAOYSA-N
XLogP4.36
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168962887) is 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one is NCCCc1cc(F)ccc1NC1CCC(n2ncc(NCC3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is NVXNQWPSALJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClFN5O2/c26-24-23(29-14-17-3-2-12-34-16-17)15-30-32(25(24)33)21-8-6-20(7-9-21)31-22-10-5-19(27)13-18(22)4-1-11-28/h5,10,13,15,17,20-21,29,31H,1-4,6-9,11-12,14,16,28H2.
What are the key properties of 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one?
2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 492.04 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-aminopropyl)-4-fluoroanilino]cyclohexyl]-4-chloro-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168962887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).