2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid

C19H16F2N6O3S — CID 129164809

IUPAC2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)O)cc2Nc2cnn3cccnc23)c1
InChIInChI=1S/C19H16F2N6O3S/c1-31-11-3-4-15(30-19(20)21)12(7-11)17-14(9-26(25-17)10-16(28)29)24-13-8-23-27-6-2-5-22-18(13)27/h2-9,19,24H,10H2,1H3,(H,28,29)
InChIKeyMGXDHSFGMNZLEC-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.74
Rot. Bonds8

About 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid

2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid (PubChem CID 129164809) has the molecular formula C19H16F2N6O3S and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid
PubChem CID129164809
Molecular FormulaC19H16F2N6O3S
Molecular Weight446.44 g/mol
Exact Mass446.10
IUPAC Name2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)O)cc2Nc2cnn3cccnc23)c1
InChIInChI=1S/C19H16F2N6O3S/c1-31-11-3-4-15(30-19(20)21)12(7-11)17-14(9-26(25-17)10-16(28)29)24-13-8-23-27-6-2-5-22-18(13)27/h2-9,19,24H,10H2,1H3,(H,28,29)
InChIKeyMGXDHSFGMNZLEC-UHFFFAOYSA-N
XLogP3.74
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid (CID 129164809) is 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)O)cc2Nc2cnn3cccnc23)c1.
What is the InChIKey of 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid?
The InChIKey is MGXDHSFGMNZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O3S/c1-31-11-3-4-15(30-19(20)21)12(7-11)17-14(9-26(25-17)10-16(28)29)24-13-8-23-27-6-2-5-22-18(13)27/h2-9,19,24H,10H2,1H3,(H,28,29).
What are the key properties of 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid?
2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid has a molecular weight of 446.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 129164809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).