2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C24H27ClFN5O2 — CID 168963531

IUPAC2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESNCCN(c1ccc(F)cc1)c1ccc(-n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)cc1
InChIInChI=1S/C24H27ClFN5O2/c25-23-22(28-14-17-2-1-13-33-16-17)15-29-31(24(23)32)21-9-7-20(8-10-21)30(12-11-27)19-5-3-18(26)4-6-19/h3-10,15,17,28H,1-2,11-14,16,27H2/t17-/m1/s1
InChIKeyBCKHXXOQWHTNGT-QGZVFWFLSA-N
MW471.96 g/mol
LogP3.96
Rot. Bonds8

About 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963531) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963531
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC Name2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESNCCN(c1ccc(F)cc1)c1ccc(-n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)cc1
InChIInChI=1S/C24H27ClFN5O2/c25-23-22(28-14-17-2-1-13-33-16-17)15-29-31(24(23)32)21-9-7-20(8-10-21)30(12-11-27)19-5-3-18(26)4-6-19/h3-10,15,17,28H,1-2,11-14,16,27H2/t17-/m1/s1
InChIKeyBCKHXXOQWHTNGT-QGZVFWFLSA-N
XLogP3.96
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963721
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963577
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963531) is 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is NCCN(c1ccc(F)cc1)c1ccc(-n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)cc1.
What is the InChIKey of 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is BCKHXXOQWHTNGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c25-23-22(28-14-17-2-1-13-33-16-17)15-29-31(24(23)32)21-9-7-20(8-10-21)30(12-11-27)19-5-3-18(26)4-6-19/h3-10,15,17,28H,1-2,11-14,16,27H2/t17-/m1/s1.
What are the key properties of 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 471.96 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).