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

C21H23F2N5O3 — CID 72721681

IUPAC1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCC(F)(F)C2)c2ccccc12
InChIInChI=1S/C21H23F2N5O3/c22-21(23)6-5-12(9-21)25-20(31)16-8-11-7-15(11)28(16)17(29)10-27-14-4-2-1-3-13(14)18(26-27)19(24)30/h1-4,11-12,15-16H,5-10H2,(H2,24,30)(H,25,31)/t11-,12?,15-,16+/m1/s1
InChIKeyLGKFXCHGHYVXID-OKSWLAIDSA-N
MW431.44 g/mol
LogP1.43
Rot. Bonds5

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

1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72721681) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72721681
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCC(F)(F)C2)c2ccccc12
InChIInChI=1S/C21H23F2N5O3/c22-21(23)6-5-12(9-21)25-20(31)16-8-11-7-15(11)28(16)17(29)10-27-14-4-2-1-3-13(14)18(26-27)19(24)30/h1-4,11-12,15-16H,5-10H2,(H2,24,30)(H,25,31)/t11-,12?,15-,16+/m1/s1
InChIKeyLGKFXCHGHYVXID-OKSWLAIDSA-N
XLogP1.43
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-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-difluorocyclopentyl)carbamoyl]-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-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72721681) is 1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)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-[(3,3-difluorocyclopentyl)carbamoyl]-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-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCC(F)(F)C2)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LGKFXCHGHYVXID-OKSWLAIDSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c22-21(23)6-5-12(9-21)25-20(31)16-8-11-7-15(11)28(16)17(29)10-27-14-4-2-1-3-13(14)18(26-27)19(24)30/h1-4,11-12,15-16H,5-10H2,(H2,24,30)(H,25,31)/t11-,12?,15-,16+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(3,3-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 1.43, 5 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-difluorocyclopentyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72721681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).