3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide

C20H18F3N5O2 — CID 123512575

IUPAC3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide
SMILESCC(Cc1cccc(OC(F)F)n1)Nc1ccc(-c2cc(C(N)=O)ccc2F)nn1
InChIInChI=1S/C20H18F3N5O2/c1-11(9-13-3-2-4-18(26-13)30-20(22)23)25-17-8-7-16(27-28-17)14-10-12(19(24)29)5-6-15(14)21/h2-8,10-11,20H,9H2,1H3,(H2,24,29)(H,25,28)
InChIKeyMILFTEUTICULSX-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.42
Rot. Bonds8

About 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide

3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide (PubChem CID 123512575) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide
PubChem CID123512575
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide
SMILESCC(Cc1cccc(OC(F)F)n1)Nc1ccc(-c2cc(C(N)=O)ccc2F)nn1
InChIInChI=1S/C20H18F3N5O2/c1-11(9-13-3-2-4-18(26-13)30-20(22)23)25-17-8-7-16(27-28-17)14-10-12(19(24)29)5-6-15(14)21/h2-8,10-11,20H,9H2,1H3,(H2,24,29)(H,25,28)
InChIKeyMILFTEUTICULSX-UHFFFAOYSA-N
XLogP3.42
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-[6-[2-(6-oxo-2,5-dihydro-1H-pyridin-2-yl)propan-2-ylamino]pyridazin-3-yl]benzamide
CID 118498063
3-[6-[[1-[(3Z,5E)-6-amino-5-methoxyhexa-1,3,5-trien-2-yl]cyclobutyl]amino]pyridazin-3-yl]-4-fluorobenzamide
CID 88899648
3-[6-[(2-cyano-1-pyridin-2-ylcyclobutyl)amino]pyridazin-3-yl]-4-fluorobenzamide
CID 67452929
4-(difluoromethoxy)-3-fluorobenzamide
CID 90825397
4-fluoro-3-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63083935
3-[3-(tert-butylamino)-1,2,4-triazin-6-yl]-4-fluorobenzamide
CID 54591005
methyl 2-(5-carbamoyl-2-fluoroanilino)propanoate
CID 66172503
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzamide
CID 102868551
3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride
CID 171059560
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68738195
3-[6-[2-(4-chlorophenyl)propylamino]pyridazin-3-yl]benzamide
CID 139323754
3-[6-[2-(3-fluorophenyl)propylamino]pyridazin-3-yl]benzamide
CID 139324046

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide?
The IUPAC name of 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide (CID 123512575) is 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide is CC(Cc1cccc(OC(F)F)n1)Nc1ccc(-c2cc(C(N)=O)ccc2F)nn1.
What is the InChIKey of 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide?
The InChIKey is MILFTEUTICULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-11(9-13-3-2-4-18(26-13)30-20(22)23)25-17-8-7-16(27-28-17)14-10-12(19(24)29)5-6-15(14)21/h2-8,10-11,20H,9H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide?
3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide has a molecular weight of 417.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[6-(difluoromethoxy)-2-pyridinyl]propan-2-ylamino]pyridazin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 123512575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).