[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone

C23H22F2N6O2 — CID 50991339

IUPAC[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone
SMILESNc1nc2cc(-c3ccc4ncc(C(=O)N5CCC(N6CCC(F)(F)C6)C5)n4c3)ccc2o1
InChIInChI=1S/C23H22F2N6O2/c24-23(25)6-8-30(13-23)16-5-7-29(12-16)21(32)18-10-27-20-4-2-15(11-31(18)20)14-1-3-19-17(9-14)28-22(26)33-19/h1-4,9-11,16H,5-8,12-13H2,(H2,26,28)
InChIKeyLYDQWXAODHPZGO-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.28
Rot. Bonds3

About [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone

[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 50991339) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone
PubChem CID50991339
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone
SMILESNc1nc2cc(-c3ccc4ncc(C(=O)N5CCC(N6CCC(F)(F)C6)C5)n4c3)ccc2o1
InChIInChI=1S/C23H22F2N6O2/c24-23(25)6-8-30(13-23)16-5-7-29(12-16)21(32)18-10-27-20-4-2-15(11-31(18)20)14-1-3-19-17(9-14)28-22(26)33-19/h1-4,9-11,16H,5-8,12-13H2,(H2,26,28)
InChIKeyLYDQWXAODHPZGO-UHFFFAOYSA-N
XLogP3.28
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone (CID 50991339) is [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone is Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCC(N6CCC(F)(F)C6)C5)n4c3)ccc2o1.
What is the InChIKey of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LYDQWXAODHPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c24-23(25)6-8-30(13-23)16-5-7-29(12-16)21(32)18-10-27-20-4-2-15(11-31(18)20)14-1-3-19-17(9-14)28-22(26)33-19/h1-4,9-11,16H,5-8,12-13H2,(H2,26,28).
What are the key properties of [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone?
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 452.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50991339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).