[2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea

C14H21F3N4O4 — CID 171678084

IUPAC[2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea
SMILESCC(O)(C(=O)N1C[C@H]2CCCN(C(=O)CNC(N)=O)[C@H]2C1)C(F)(F)F
InChIInChI=1S/C14H21F3N4O4/c1-13(25,14(15,16)17)11(23)20-6-8-3-2-4-21(9(8)7-20)10(22)5-19-12(18)24/h8-9,25H,2-7H2,1H3,(H3,18,19,24)/t8-,9+,13?/m1/s1
InChIKeyGSHQHYQNTHGFHE-LSOTWWMFSA-N
MW366.34 g/mol
LogP-0.58
Rot. Bonds3

About [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea

[2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea (PubChem CID 171678084) has the molecular formula C14H21F3N4O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea
PubChem CID171678084
Molecular FormulaC14H21F3N4O4
Molecular Weight366.34 g/mol
Exact Mass366.15
IUPAC Name[2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea
SMILESCC(O)(C(=O)N1C[C@H]2CCCN(C(=O)CNC(N)=O)[C@H]2C1)C(F)(F)F
InChIInChI=1S/C14H21F3N4O4/c1-13(25,14(15,16)17)11(23)20-6-8-3-2-4-21(9(8)7-20)10(22)5-19-12(18)24/h8-9,25H,2-7H2,1H3,(H3,18,19,24)/t8-,9+,13?/m1/s1
InChIKeyGSHQHYQNTHGFHE-LSOTWWMFSA-N
XLogP-0.58
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea (CID 171678084) is [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea is CC(O)(C(=O)N1C[C@H]2CCCN(C(=O)CNC(N)=O)[C@H]2C1)C(F)(F)F.
What is the InChIKey of [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea?
The InChIKey is GSHQHYQNTHGFHE-LSOTWWMFSA-N. The full InChI is InChI=1S/C14H21F3N4O4/c1-13(25,14(15,16)17)11(23)20-6-8-3-2-4-21(9(8)7-20)10(22)5-19-12(18)24/h8-9,25H,2-7H2,1H3,(H3,18,19,24)/t8-,9+,13?/m1/s1.
What are the key properties of [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea?
[2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea has a molecular weight of 366.34 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,7aR)-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 171678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).