[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate

C24H26F3N3O5S — CID 155727543

IUPAC[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
SMILESCOc1cc(-c2cnn3cc(C(C)(C)COS(C)=O)ccc23)cc(OC(F)F)c1C(=O)NC1CC1F
InChIInChI=1S/C24H26F3N3O5S/c1-24(2,12-34-36(4)32)14-5-6-18-15(10-28-30(18)11-14)13-7-19(33-3)21(20(8-13)35-23(26)27)22(31)29-17-9-16(17)25/h5-8,10-11,16-17,23H,9,12H2,1-4H3,(H,29,31)
InChIKeyYXEWOCQIUCOZLK-UHFFFAOYSA-N
MW525.55 g/mol
LogP4.04
Rot. Bonds10

About [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate

[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate (PubChem CID 155727543) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate.

Molecular Properties

Compound Name[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
PubChem CID155727543
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC Name[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate
SMILESCOc1cc(-c2cnn3cc(C(C)(C)COS(C)=O)ccc23)cc(OC(F)F)c1C(=O)NC1CC1F
InChIInChI=1S/C24H26F3N3O5S/c1-24(2,12-34-36(4)32)14-5-6-18-15(10-28-30(18)11-14)13-7-19(33-3)21(20(8-13)35-23(26)27)22(31)29-17-9-16(17)25/h5-8,10-11,16-17,23H,9,12H2,1-4H3,(H,29,31)
InChIKeyYXEWOCQIUCOZLK-UHFFFAOYSA-N
XLogP4.04
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate?
The IUPAC name of [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate (CID 155727543) is [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate.
What is the SMILES notation for [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate?
The canonical SMILES for [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate is COc1cc(-c2cnn3cc(C(C)(C)COS(C)=O)ccc23)cc(OC(F)F)c1C(=O)NC1CC1F.
What is the InChIKey of [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate?
The InChIKey is YXEWOCQIUCOZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-24(2,12-34-36(4)32)14-5-6-18-15(10-28-30(18)11-14)13-7-19(33-3)21(20(8-13)35-23(26)27)22(31)29-17-9-16(17)25/h5-8,10-11,16-17,23H,9,12H2,1-4H3,(H,29,31).
What are the key properties of [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate?
[2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate has a molecular weight of 525.55 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(difluoromethoxy)-4-[(2-fluorocyclopropyl)carbamoyl]-5-methoxyphenyl]pyrazolo[1,5-a]pyridin-6-yl]-2-methylpropyl] methanesulfinate is sourced from PubChem (CID 155727543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).