4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C23H23ClF3N5O3S — CID 168963669

IUPAC4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCN(Sc1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23ClF3N5O3S/c1-31(16-4-7-18(8-5-16)35-23(25,26)27)36-20-9-6-17(12-29-20)32-22(33)21(24)19(13-30-32)28-11-15-3-2-10-34-14-15/h4-9,12-13,15,28H,2-3,10-11,14H2,1H3
InChIKeySUIOGAMVJWCEJN-UHFFFAOYSA-N
MW541.98 g/mol
LogP5.16
Rot. Bonds8

About 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963669) has the molecular formula C23H23ClF3N5O3S and a molecular weight of 541.98 g/mol. Its IUPAC name is 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963669
Molecular FormulaC23H23ClF3N5O3S
Molecular Weight541.98 g/mol
Exact Mass541.12
IUPAC Name4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCN(Sc1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23ClF3N5O3S/c1-31(16-4-7-18(8-5-16)35-23(25,26)27)36-20-9-6-17(12-29-20)32-22(33)21(24)19(13-30-32)28-11-15-3-2-10-34-14-15/h4-9,12-13,15,28H,2-3,10-11,14H2,1H3
InChIKeySUIOGAMVJWCEJN-UHFFFAOYSA-N
XLogP5.16
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
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-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963531
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
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-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963669) is 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is CN(Sc1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is SUIOGAMVJWCEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3S/c1-31(16-4-7-18(8-5-16)35-23(25,26)27)36-20-9-6-17(12-29-20)32-22(33)21(24)19(13-30-32)28-11-15-3-2-10-34-14-15/h4-9,12-13,15,28H,2-3,10-11,14H2,1H3.
What are the key properties of 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 541.98 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[6-[N-methyl-4-(trifluoromethoxy)anilino]sulfanyl-3-pyridinyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).