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

C22H27FN6O4 — CID 130234560

IUPAC[5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate
SMILESCCc1cc2c(OC(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCC(F)=C(C)C)c2cn1
InChIInChI=1S/C22H27FN6O4/c1-4-13-7-14-18(9-25-13)28(27-21(14)33-22(24)32)10-19(30)29-16-5-12(16)6-17(29)20(31)26-8-15(23)11(2)3/h7,9,12,16-17H,4-6,8,10H2,1-3H3,(H2,24,32)(H,26,31)/t12-,16-,17+/m1/s1
InChIKeySRDGTIWUNNDERV-JLZZUVOBSA-N
MW458.49 g/mol
LogP1.82
Rot. Bonds7

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

[5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate (PubChem CID 130234560) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate.

Molecular Properties

Compound Name[5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate
PubChem CID130234560
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name[5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate
SMILESCCc1cc2c(OC(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCC(F)=C(C)C)c2cn1
InChIInChI=1S/C22H27FN6O4/c1-4-13-7-14-18(9-25-13)28(27-21(14)33-22(24)32)10-19(30)29-16-5-12(16)6-17(29)20(31)26-8-15(23)11(2)3/h7,9,12,16-17H,4-6,8,10H2,1-3H3,(H2,24,32)(H,26,31)/t12-,16-,17+/m1/s1
InChIKeySRDGTIWUNNDERV-JLZZUVOBSA-N
XLogP1.82
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate?
The IUPAC name of [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate (CID 130234560) is [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate.
What is the SMILES notation for [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate?
The canonical SMILES for [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate is CCc1cc2c(OC(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCC(F)=C(C)C)c2cn1.
What is the InChIKey of [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate?
The InChIKey is SRDGTIWUNNDERV-JLZZUVOBSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-4-13-7-14-18(9-25-13)28(27-21(14)33-22(24)32)10-19(30)29-16-5-12(16)6-17(29)20(31)26-8-15(23)11(2)3/h7,9,12,16-17H,4-6,8,10H2,1-3H3,(H2,24,32)(H,26,31)/t12-,16-,17+/m1/s1.
What are the key properties of [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate?
[5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate has a molecular weight of 458.49 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridin-3-yl] carbamate is sourced from PubChem (CID 130234560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).