[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone

C21H16F2N4O2 — CID 135431600

IUPAC[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1)N1CCCC1
InChIInChI=1S/C21H16F2N4O2/c22-17-5-3-4-13(18(17)23)16-11-26-29-19(16)15-10-25-20-14(15)8-12(9-24-20)21(28)27-6-1-2-7-27/h3-5,8-11H,1-2,6-7H2,(H,24,25)
InChIKeyBWZXNFJKYCJIEK-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.40
Rot. Bonds3

About [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone

[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135431600) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID135431600
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1)N1CCCC1
InChIInChI=1S/C21H16F2N4O2/c22-17-5-3-4-13(18(17)23)16-11-26-29-19(16)15-10-25-20-14(15)8-12(9-24-20)21(28)27-6-1-2-7-27/h3-5,8-11H,1-2,6-7H2,(H,24,25)
InChIKeyBWZXNFJKYCJIEK-UHFFFAOYSA-N
XLogP4.40
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone (CID 135431600) is [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1)N1CCCC1.
What is the InChIKey of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BWZXNFJKYCJIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c22-17-5-3-4-13(18(17)23)16-11-26-29-19(16)15-10-25-20-14(15)8-12(9-24-20)21(28)27-6-1-2-7-27/h3-5,8-11H,1-2,6-7H2,(H,24,25).
What are the key properties of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone?
[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 394.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135431600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).