1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C21H24FN5O3 — CID 90033084

IUPAC1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C21H24FN5O3/c1-11(2)14(22)9-24-21(30)17-8-12-7-16(12)27(17)18(28)10-26-15-6-4-3-5-13(15)19(25-26)20(23)29/h3-6,12,16-17H,7-10H2,1-2H3,(H2,23,29)(H,24,30)/t12-,16-,17+/m1/s1
InChIKeyCRNNLNIKRYUWHA-JLZZUVOBSA-N
MW413.45 g/mol
LogP1.50
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]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 90033084) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 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]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID90033084
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C21H24FN5O3/c1-11(2)14(22)9-24-21(30)17-8-12-7-16(12)27(17)18(28)10-26-15-6-4-3-5-13(15)19(25-26)20(23)29/h3-6,12,16-17H,7-10H2,1-2H3,(H2,23,29)(H,24,30)/t12-,16-,17+/m1/s1
InChIKeyCRNNLNIKRYUWHA-JLZZUVOBSA-N
XLogP1.50
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]indazole-3-carboxamide?
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]indazole-3-carboxamide (CID 90033084) is 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
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]indazole-3-carboxamide?
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]indazole-3-carboxamide is CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21.
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]indazole-3-carboxamide?
The InChIKey is CRNNLNIKRYUWHA-JLZZUVOBSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-11(2)14(22)9-24-21(30)17-8-12-7-16(12)27(17)18(28)10-26-15-6-4-3-5-13(15)19(25-26)20(23)29/h3-6,12,16-17H,7-10H2,1-2H3,(H2,23,29)(H,24,30)/t12-,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]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]indazole-3-carboxamide is sourced from PubChem (CID 90033084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).