2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid

C13H13F2N3O2S — CID 166304050

IUPAC2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(F)(F)C1CCN(Cc2nc3cccnc3s2)C1
InChIInChI=1S/C13H13F2N3O2S/c14-13(15,12(19)20)8-3-5-18(6-8)7-10-17-9-2-1-4-16-11(9)21-10/h1-2,4,8H,3,5-7H2,(H,19,20)
InChIKeyLRQZWDVRWBOIJK-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.23
Rot. Bonds4

About 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid

2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid (PubChem CID 166304050) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid
PubChem CID166304050
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C(F)(F)C1CCN(Cc2nc3cccnc3s2)C1
InChIInChI=1S/C13H13F2N3O2S/c14-13(15,12(19)20)8-3-5-18(6-8)7-10-17-9-2-1-4-16-11(9)21-10/h1-2,4,8H,3,5-7H2,(H,19,20)
InChIKeyLRQZWDVRWBOIJK-UHFFFAOYSA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid (CID 166304050) is 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid is O=C(O)C(F)(F)C1CCN(Cc2nc3cccnc3s2)C1.
What is the InChIKey of 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is LRQZWDVRWBOIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c14-13(15,12(19)20)8-3-5-18(6-8)7-10-17-9-2-1-4-16-11(9)21-10/h1-2,4,8H,3,5-7H2,(H,19,20).
What are the key properties of 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 313.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166304050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).