3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine

C18H17F2N7O2 — CID 177378954

IUPAC3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(-c2ccn3nc(N)c(-c4cnn(CC(F)F)c4)c3n2)cnc1OC
InChIInChI=1S/C18H17F2N7O2/c1-28-13-5-10(6-22-18(13)29-2)12-3-4-27-17(24-12)15(16(21)25-27)11-7-23-26(8-11)9-14(19)20/h3-8,14H,9H2,1-2H3,(H2,21,25)
InChIKeyAZTWKZXISXOASO-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.52
Rot. Bonds6

About 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine

3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 177378954) has the molecular formula C18H17F2N7O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID177378954
Molecular FormulaC18H17F2N7O2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(-c2ccn3nc(N)c(-c4cnn(CC(F)F)c4)c3n2)cnc1OC
InChIInChI=1S/C18H17F2N7O2/c1-28-13-5-10(6-22-18(13)29-2)12-3-4-27-17(24-12)15(16(21)25-27)11-7-23-26(8-11)9-14(19)20/h3-8,14H,9H2,1-2H3,(H2,21,25)
InChIKeyAZTWKZXISXOASO-UHFFFAOYSA-N
XLogP2.52
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine (CID 177378954) is 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine is COc1cc(-c2ccn3nc(N)c(-c4cnn(CC(F)F)c4)c3n2)cnc1OC.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is AZTWKZXISXOASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O2/c1-28-13-5-10(6-22-18(13)29-2)12-3-4-27-17(24-12)15(16(21)25-27)11-7-23-26(8-11)9-14(19)20/h3-8,14H,9H2,1-2H3,(H2,21,25).
What are the key properties of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine?
3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 401.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 177378954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).