2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone

C20H18FN5O2 — CID 159340222

IUPAC2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone
SMILESCC1(F)CC(CC(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C20H18FN5O2/c1-20(21)9-11(10-20)7-15(27)17-13-5-4-12(8-16(13)28-26-17)23-19-18-14(24-25-19)3-2-6-22-18/h2-6,8,11H,7,9-10H2,1H3,(H2,23,24,25)
InChIKeyIEATXCYIPWKIPB-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.55
Rot. Bonds5

About 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone

2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone (PubChem CID 159340222) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone
PubChem CID159340222
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone
SMILESCC1(F)CC(CC(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C20H18FN5O2/c1-20(21)9-11(10-20)7-15(27)17-13-5-4-12(8-16(13)28-26-17)23-19-18-14(24-25-19)3-2-6-22-18/h2-6,8,11H,7,9-10H2,1H3,(H2,23,24,25)
InChIKeyIEATXCYIPWKIPB-UHFFFAOYSA-N
XLogP4.55
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone?
The IUPAC name of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone (CID 159340222) is 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone is CC1(F)CC(CC(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.
What is the InChIKey of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone?
The InChIKey is IEATXCYIPWKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-20(21)9-11(10-20)7-15(27)17-13-5-4-12(8-16(13)28-26-17)23-19-18-14(24-25-19)3-2-6-22-18/h2-6,8,11H,7,9-10H2,1H3,(H2,23,24,25).
What are the key properties of 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone?
2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone has a molecular weight of 379.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylcyclobutyl)-1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone is sourced from PubChem (CID 159340222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).