2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid

C18H15F2N3O3 — CID 19625334

IUPAC2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C2CC2)c2c(-c3cccc(OC(F)F)c3)ccnc21
InChIInChI=1S/C18H15F2N3O3/c19-18(20)26-12-3-1-2-11(8-12)13-6-7-21-17-15(13)16(10-4-5-10)22-23(17)9-14(24)25/h1-3,6-8,10,18H,4-5,9H2,(H,24,25)
InChIKeyDWGIBRKDODEOJW-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.66
Rot. Bonds6

About 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid

2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid (PubChem CID 19625334) has the molecular formula C18H15F2N3O3 and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid
PubChem CID19625334
Molecular FormulaC18H15F2N3O3
Molecular Weight359.33 g/mol
Exact Mass359.11
IUPAC Name2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C2CC2)c2c(-c3cccc(OC(F)F)c3)ccnc21
InChIInChI=1S/C18H15F2N3O3/c19-18(20)26-12-3-1-2-11(8-12)13-6-7-21-17-15(13)16(10-4-5-10)22-23(17)9-14(24)25/h1-3,6-8,10,18H,4-5,9H2,(H,24,25)
InChIKeyDWGIBRKDODEOJW-UHFFFAOYSA-N
XLogP3.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid (CID 19625334) is 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid is O=C(O)Cn1nc(C2CC2)c2c(-c3cccc(OC(F)F)c3)ccnc21.
What is the InChIKey of 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid?
The InChIKey is DWGIBRKDODEOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3/c19-18(20)26-12-3-1-2-11(8-12)13-6-7-21-17-15(13)16(10-4-5-10)22-23(17)9-14(24)25/h1-3,6-8,10,18H,4-5,9H2,(H,24,25).
What are the key properties of 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid?
2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid has a molecular weight of 359.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 19625334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).