4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine

C23H18F6N2O5S2 — CID 102381429

IUPAC4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
SMILESCOc1ccc2c(C3C=CN(S(=O)(=O)C(F)(F)F)C=C3)cc(C3C=CN(S(=O)(=O)C(F)(F)F)C=C3)c-2cc1
InChIInChI=1S/C23H18F6N2O5S2/c1-36-17-2-4-18-19(5-3-17)21(16-8-12-31(13-9-16)38(34,35)23(27,28)29)14-20(18)15-6-10-30(11-7-15)37(32,33)22(24,25)26/h2-16H,1H3
InChIKeyALULGNOKDIKLCE-UHFFFAOYSA-N
MW580.53 g/mol
LogP5.35
Rot. Bonds5

About 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine

4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine (PubChem CID 102381429) has the molecular formula C23H18F6N2O5S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine.

Molecular Properties

Compound Name4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
PubChem CID102381429
Molecular FormulaC23H18F6N2O5S2
Molecular Weight580.53 g/mol
Exact Mass580.06
IUPAC Name4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
SMILESCOc1ccc2c(C3C=CN(S(=O)(=O)C(F)(F)F)C=C3)cc(C3C=CN(S(=O)(=O)C(F)(F)F)C=C3)c-2cc1
InChIInChI=1S/C23H18F6N2O5S2/c1-36-17-2-4-18-19(5-3-17)21(16-8-12-31(13-9-16)38(34,35)23(27,28)29)14-20(18)15-6-10-30(11-7-15)37(32,33)22(24,25)26/h2-16H,1H3
InChIKeyALULGNOKDIKLCE-UHFFFAOYSA-N
XLogP5.35
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
ethane;4-methoxy-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 144895796
3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline
CID 101379265
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 1482939
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
CID 97041575
2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
CID 70699956
1,1,2,2,3,3,3-heptafluoro-N-(4-methoxyphenyl)propane-1-sulfonamide
CID 129295016
lithium;hydride;(4-methoxyphenyl) N-(trifluoromethylsulfonyl)carbamate
CID 175482443
(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
CID 87900891
5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
CID 177425578
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
The IUPAC name of 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine (CID 102381429) is 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine.
What is the SMILES notation for 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
The canonical SMILES for 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine is COc1ccc2c(C3C=CN(S(=O)(=O)C(F)(F)F)C=C3)cc(C3C=CN(S(=O)(=O)C(F)(F)F)C=C3)c-2cc1.
What is the InChIKey of 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
The InChIKey is ALULGNOKDIKLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O5S2/c1-36-17-2-4-18-19(5-3-17)21(16-8-12-31(13-9-16)38(34,35)23(27,28)29)14-20(18)15-6-10-30(11-7-15)37(32,33)22(24,25)26/h2-16H,1H3.
What are the key properties of 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine?
4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine has a molecular weight of 580.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine is sourced from PubChem (CID 102381429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).