1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile

C24H17F3N4O4S2 — CID 178157418

IUPAC1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cnc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C24H17F3N4O4S2/c1-2-37(33,34)19-9-15(14-3-6-20(29-11-14)23(13-28)7-8-23)12-30-21(19)22-31-17-10-16(4-5-18(17)35-22)36(32)24(25,26)27/h3-6,9-12H,2,7-8H2,1H3
InChIKeyWLKTXCTWSDHQAD-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.93
Rot. Bonds6

About 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 178157418) has the molecular formula C24H17F3N4O4S2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID178157418
Molecular FormulaC24H17F3N4O4S2
Molecular Weight546.55 g/mol
Exact Mass546.06
IUPAC Name1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cnc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C24H17F3N4O4S2/c1-2-37(33,34)19-9-15(14-3-6-20(29-11-14)23(13-28)7-8-23)12-30-21(19)22-31-17-10-16(4-5-18(17)35-22)36(32)24(25,26)27/h3-6,9-12H,2,7-8H2,1H3
InChIKeyWLKTXCTWSDHQAD-UHFFFAOYSA-N
XLogP4.93
TPSA126.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157387
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 168853832
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90268351
ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038781
1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
CID 167506917
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole
CID 118100358
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 156895288

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 178157418) is 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cnc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is WLKTXCTWSDHQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4S2/c1-2-37(33,34)19-9-15(14-3-6-20(29-11-14)23(13-28)7-8-23)12-30-21(19)22-31-17-10-16(4-5-18(17)35-22)36(32)24(25,26)27/h3-6,9-12H,2,7-8H2,1H3.
What are the key properties of 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 546.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 178157418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).