1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide

C20H17F3N4O4S — CID 153294367

IUPAC1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide
SMILESO=S(=O)(Nc1nnccc1-c1ccc2c(c1)OCC(Cc1ccccn1)[C@H]2O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O4S/c21-20(22,23)32(29,30)27-19-15(6-8-25-26-19)12-4-5-16-17(10-12)31-11-13(18(16)28)9-14-3-1-2-7-24-14/h1-8,10,13,18,28H,9,11H2,(H,26,27)/t13?,18-/m1/s1
InChIKeyZUENSQFEOJEZBT-PQJIZZRHSA-N
MW466.44 g/mol
LogP3.08
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide (PubChem CID 153294367) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide
PubChem CID153294367
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide
SMILESO=S(=O)(Nc1nnccc1-c1ccc2c(c1)OCC(Cc1ccccn1)[C@H]2O)C(F)(F)F
InChIInChI=1S/C20H17F3N4O4S/c21-20(22,23)32(29,30)27-19-15(6-8-25-26-19)12-4-5-16-17(10-12)31-11-13(18(16)28)9-14-3-1-2-7-24-14/h1-8,10,13,18,28H,9,11H2,(H,26,27)/t13?,18-/m1/s1
InChIKeyZUENSQFEOJEZBT-PQJIZZRHSA-N
XLogP3.08
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10239869, Example 200
CID 126668931
US10239869, Example 199
CID 126650537
US10239869, Example 205
CID 126668727
1,1,1-trifluoro-N-[2-[4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129188570
1,1,1-trifluoro-N-[4-fluoro-2-[4-hydroxy-3-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129188573
1,1,1-trifluoro-N-[4-fluoro-2-[4-hydroxy-3-(1-pyridin-2-ylethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129188582
1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129188610
1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(1-methylpyrazol-4-yl)pyridin-2-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129194201
1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[[5-(1-methylpyrazol-4-yl)pyridin-2-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129194208
1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(2-methylpyrazol-3-yl)pyridin-2-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129194254
1,1,1-trifluoro-N-[2-[3-[(3-fluoropyridin-2-yl)methyl]-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129195799
2,2,2-trifluoro-N-[3-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridin-2-yl]ethanesulfonamide
CID 129195800

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide (CID 153294367) is 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide is O=S(=O)(Nc1nnccc1-c1ccc2c(c1)OCC(Cc1ccccn1)[C@H]2O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide?
The InChIKey is ZUENSQFEOJEZBT-PQJIZZRHSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c21-20(22,23)32(29,30)27-19-15(6-8-25-26-19)12-4-5-16-17(10-12)31-11-13(18(16)28)9-14-3-1-2-7-24-14/h1-8,10,13,18,28H,9,11H2,(H,26,27)/t13?,18-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide has a molecular weight of 466.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[(4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]pyridazin-3-yl]methanesulfonamide is sourced from PubChem (CID 153294367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).