N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide

C24H30F5N3O2S — CID 118056952

IUPACN-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCN(C[C@]1(C)CC[C@@H](c2cnnc(-c3c(F)cccc3F)c2)C1(C)C)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C24H30F5N3O2S/c1-5-32(35(33,34)12-11-24(27,28)29)15-23(4)10-9-17(22(23,2)3)16-13-20(31-30-14-16)21-18(25)7-6-8-19(21)26/h6-8,13-14,17H,5,9-12,15H2,1-4H3/t17-,23-/m0/s1
InChIKeyWZQSRFQMCKYHEX-SBUREZEXSA-N
MW519.58 g/mol
LogP5.94
Rot. Bonds8

About N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide

N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 118056952) has the molecular formula C24H30F5N3O2S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID118056952
Molecular FormulaC24H30F5N3O2S
Molecular Weight519.58 g/mol
Exact Mass519.20
IUPAC NameN-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCN(C[C@]1(C)CC[C@@H](c2cnnc(-c3c(F)cccc3F)c2)C1(C)C)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C24H30F5N3O2S/c1-5-32(35(33,34)12-11-24(27,28)29)15-23(4)10-9-17(22(23,2)3)16-13-20(31-30-14-16)21-18(25)7-6-8-19(21)26/h6-8,13-14,17H,5,9-12,15H2,1-4H3/t17-,23-/m0/s1
InChIKeyWZQSRFQMCKYHEX-SBUREZEXSA-N
XLogP5.94
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide (CID 118056952) is N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide is CCN(C[C@]1(C)CC[C@@H](c2cnnc(-c3c(F)cccc3F)c2)C1(C)C)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is WZQSRFQMCKYHEX-SBUREZEXSA-N. The full InChI is InChI=1S/C24H30F5N3O2S/c1-5-32(35(33,34)12-11-24(27,28)29)15-23(4)10-9-17(22(23,2)3)16-13-20(31-30-14-16)21-18(25)7-6-8-19(21)26/h6-8,13-14,17H,5,9-12,15H2,1-4H3/t17-,23-/m0/s1.
What are the key properties of N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide?
N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 519.58 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R)-3-[6-(2,6-difluorophenyl)pyridazin-4-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethyl-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 118056952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).