[1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate

C22H27FN6O4 — CID 130234556

IUPAC[1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(OC(N)=O)c2cc(C)nc(C)c21
InChIInChI=1S/C22H27FN6O4/c1-10(2)15(23)8-25-20(31)17-7-13-6-16(13)29(17)18(30)9-28-19-12(4)26-11(3)5-14(19)21(27-28)33-22(24)32/h5,13,16-17H,6-9H2,1-4H3,(H2,24,32)(H,25,31)/t13-,16-,17+/m1/s1
InChIKeyNIMIWEHZZJCXSF-XYPHTWIQSA-N
MW458.49 g/mol
LogP1.87
Rot. Bonds6

About [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate

[1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate (PubChem CID 130234556) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate
PubChem CID130234556
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name[1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(OC(N)=O)c2cc(C)nc(C)c21
InChIInChI=1S/C22H27FN6O4/c1-10(2)15(23)8-25-20(31)17-7-13-6-16(13)29(17)18(30)9-28-19-12(4)26-11(3)5-14(19)21(27-28)33-22(24)32/h5,13,16-17H,6-9H2,1-4H3,(H2,24,32)(H,25,31)/t13-,16-,17+/m1/s1
InChIKeyNIMIWEHZZJCXSF-XYPHTWIQSA-N
XLogP1.87
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate?
The IUPAC name of [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate (CID 130234556) is [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate.
What is the SMILES notation for [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate?
The canonical SMILES for [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate is CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(OC(N)=O)c2cc(C)nc(C)c21.
What is the InChIKey of [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate?
The InChIKey is NIMIWEHZZJCXSF-XYPHTWIQSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-10(2)15(23)8-25-20(31)17-7-13-6-16(13)29(17)18(30)9-28-19-12(4)26-11(3)5-14(19)21(27-28)33-22(24)32/h5,13,16-17H,6-9H2,1-4H3,(H2,24,32)(H,25,31)/t13-,16-,17+/m1/s1.
What are the key properties of [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate?
[1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate has a molecular weight of 458.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,7-dimethylpyrazolo[5,4-c]pyridin-3-yl] carbamate is sourced from PubChem (CID 130234556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).