2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide

C27H23ClF2N6O5S — CID 175729155

IUPAC2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide
SMILESCCOc1cccc(-c2nc3nc(Cl)c(-c4cc(C(F)F)ccc4S(N)(=O)=O)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C27H23ClF2N6O5S/c1-4-41-20-10-5-7-16(32-20)26-35-25-27(36(26)22-17(39-2)8-6-9-18(22)40-3)33-21(23(28)34-25)15-13-14(24(29)30)11-12-19(15)42(31,37)38/h5-13,24H,4H2,1-3H3,(H2,31,37,38)
InChIKeyXIGPIBREAVXYPG-UHFFFAOYSA-N
MW617.03 g/mol
LogP5.20
Rot. Bonds9

About 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide

2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide (PubChem CID 175729155) has the molecular formula C27H23ClF2N6O5S and a molecular weight of 617.03 g/mol. Its IUPAC name is 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide
PubChem CID175729155
Molecular FormulaC27H23ClF2N6O5S
Molecular Weight617.03 g/mol
Exact Mass616.11
IUPAC Name2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide
SMILESCCOc1cccc(-c2nc3nc(Cl)c(-c4cc(C(F)F)ccc4S(N)(=O)=O)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C27H23ClF2N6O5S/c1-4-41-20-10-5-7-16(32-20)26-35-25-27(36(26)22-17(39-2)8-6-9-18(22)40-3)33-21(23(28)34-25)15-13-14(24(29)30)11-12-19(15)42(31,37)38/h5-13,24H,4H2,1-3H3,(H2,31,37,38)
InChIKeyXIGPIBREAVXYPG-UHFFFAOYSA-N
XLogP5.20
TPSA144.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-chloro-3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 175806574
N-[1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-fluoroimidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 146463237
5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(4-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
CID 164968634
5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(3-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
CID 165104258
1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine
CID 146463242
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-5-methylpyridine-2-sulfonamide;molecular hydrogen
CID 167582406
5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine
CID 146509513
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-5-fluoropyridine-2-sulfinamide
CID 146509427
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-(3-fluoro-2-pyridinyl)methanesulfonamide;molecular hydrogen
CID 167674783
5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-fluoropyrimidin-2-yl)-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
CID 174158528
1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol
CID 146509432
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
CID 165098917

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide (CID 175729155) is 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide is CCOc1cccc(-c2nc3nc(Cl)c(-c4cc(C(F)F)ccc4S(N)(=O)=O)nc3n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide?
The InChIKey is XIGPIBREAVXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O5S/c1-4-41-20-10-5-7-16(32-20)26-35-25-27(36(26)22-17(39-2)8-6-9-18(22)40-3)33-21(23(28)34-25)15-13-14(24(29)30)11-12-19(15)42(31,37)38/h5-13,24H,4H2,1-3H3,(H2,31,37,38).
What are the key properties of 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide?
2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide has a molecular weight of 617.03 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide is sourced from PubChem (CID 175729155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).