N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide

C23H30F3N5O2S — CID 177370379

IUPACN-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide
SMILESCCN1CCC[C@@H](Nc2cc(C3CC3)c(-c3ccc(CC(F)(F)F)cc3NS(C)(=O)=O)nn2)C1
InChIInChI=1S/C23H30F3N5O2S/c1-3-31-10-4-5-17(14-31)27-21-12-19(16-7-8-16)22(29-28-21)18-9-6-15(13-23(24,25)26)11-20(18)30-34(2,32)33/h6,9,11-12,16-17,30H,3-5,7-8,10,13-14H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyUVBJHRRKDWLVDP-QGZVFWFLSA-N
MW497.59 g/mol
LogP4.39
Rot. Bonds8

About N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide

N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide (PubChem CID 177370379) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide
PubChem CID177370379
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC NameN-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide
SMILESCCN1CCC[C@@H](Nc2cc(C3CC3)c(-c3ccc(CC(F)(F)F)cc3NS(C)(=O)=O)nn2)C1
InChIInChI=1S/C23H30F3N5O2S/c1-3-31-10-4-5-17(14-31)27-21-12-19(16-7-8-16)22(29-28-21)18-9-6-15(13-23(24,25)26)11-20(18)30-34(2,32)33/h6,9,11-12,16-17,30H,3-5,7-8,10,13-14H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyUVBJHRRKDWLVDP-QGZVFWFLSA-N
XLogP4.39
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide (CID 177370379) is N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide is CCN1CCC[C@@H](Nc2cc(C3CC3)c(-c3ccc(CC(F)(F)F)cc3NS(C)(=O)=O)nn2)C1.
What is the InChIKey of N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide?
The InChIKey is UVBJHRRKDWLVDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30F3N5O2S/c1-3-31-10-4-5-17(14-31)27-21-12-19(16-7-8-16)22(29-28-21)18-9-6-15(13-23(24,25)26)11-20(18)30-34(2,32)33/h6,9,11-12,16-17,30H,3-5,7-8,10,13-14H2,1-2H3,(H,27,28)/t17-/m1/s1.
What are the key properties of N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide?
N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide has a molecular weight of 497.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyclopropyl-6-[[(3R)-1-ethylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(2,2,2-trifluoroethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 177370379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).