1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine

C23H21ClF2N4O2S — CID 159157618

IUPAC1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine
SMILESCC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F
InChIInChI=1S/C23H21ClF2N4O2S/c1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14/h4-12,21H,13H2,1-3H3
InChIKeyDYAHKBAQTMRFDB-UHFFFAOYSA-N
MW490.96 g/mol
LogP5.87
Rot. Bonds5

About 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine

1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine (PubChem CID 159157618) has the molecular formula C23H21ClF2N4O2S and a molecular weight of 490.96 g/mol. Its IUPAC name is 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine.

Molecular Properties

Compound Name1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine
PubChem CID159157618
Molecular FormulaC23H21ClF2N4O2S
Molecular Weight490.96 g/mol
Exact Mass490.10
IUPAC Name1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine
SMILESCC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F
InChIInChI=1S/C23H21ClF2N4O2S/c1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14/h4-12,21H,13H2,1-3H3
InChIKeyDYAHKBAQTMRFDB-UHFFFAOYSA-N
XLogP5.87
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
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7-Ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 90217427
7-Ethyl-4-[4'-(ethylsulfonyl)-6-fluorobiphenyl-3-yl]-7H-imidazo[4,5-c]pyridazine
CID 90224616
N-(2-chloro-5-imidazo[1,2-b]pyridazin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 53387410
N-[2-chloro-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53387575
6-(3-Methylsulfonylphenyl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 90670246
6-(3-Chloro-4-fluorophenyl)-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 90670285
3-(4-Methylsulfonylphenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazine
CID 90670289
6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118711862
3-(4-Methylsulfonylphenyl)-6-(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine
CID 118720948
3-(4-Methylsulfonylphenyl)-6-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazine
CID 118720950
6-(3-Methylsulfonylphenyl)-3-(5-methylsulfonyl-3-pyridinyl)imidazo[1,2-b]pyridazine
CID 118720953

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine?
The IUPAC name of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine (CID 159157618) is 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine.
What is the SMILES notation for 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine?
The canonical SMILES for 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine is CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F.
What is the InChIKey of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine?
The InChIKey is DYAHKBAQTMRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2S/c1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14/h4-12,21H,13H2,1-3H3.
What are the key properties of 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine?
1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine has a molecular weight of 490.96 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine is sourced from PubChem (CID 159157618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).