1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C20H23F2N5O3 — CID 72704476

IUPAC1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(F)(F)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C20H23F2N5O3/c1-20(21,22)6-7-24-19(30)15-9-11-8-14(11)27(15)16(28)10-26-13-5-3-2-4-12(13)17(25-26)18(23)29/h2-5,11,14-15H,6-10H2,1H3,(H2,23,29)(H,24,30)/t11-,14-,15+/m1/s1
InChIKeyRIFUBRRDCBYLAQ-DFBGVHRSSA-N
MW419.43 g/mol
LogP1.29
Rot. Bonds7

About 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72704476) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72704476
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(F)(F)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C20H23F2N5O3/c1-20(21,22)6-7-24-19(30)15-9-11-8-14(11)27(15)16(28)10-26-13-5-3-2-4-12(13)17(25-26)18(23)29/h2-5,11,14-15H,6-10H2,1H3,(H2,23,29)(H,24,30)/t11-,14-,15+/m1/s1
InChIKeyRIFUBRRDCBYLAQ-DFBGVHRSSA-N
XLogP1.29
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72704476) is 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-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-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CC(F)(F)CCNC(=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-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is RIFUBRRDCBYLAQ-DFBGVHRSSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-20(21,22)6-7-24-19(30)15-9-11-8-14(11)27(15)16(28)10-26-13-5-3-2-4-12(13)17(25-26)18(23)29/h2-5,11,14-15H,6-10H2,1H3,(H2,23,29)(H,24,30)/t11-,14-,15+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 1.29, 7 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-(3,3-difluorobutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72704476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).