3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid

C25H22ClFN4O5 — CID 71009360

IUPAC3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C25H22ClFN4O5/c1-12(32)23-16-6-5-13(25(35)36)7-19(16)30(29-23)11-21(33)31-18-8-15(18)9-20(31)24(34)28-10-14-3-2-4-17(26)22(14)27/h2-7,15,18,20H,8-11H2,1H3,(H,28,34)(H,35,36)/t15-,18-,20+/m1/s1
InChIKeyRIIOETKCPGKZJV-ZTNFWEORSA-N
MW512.93 g/mol
LogP3.04
Rot. Bonds7

About 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid

3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid (PubChem CID 71009360) has the molecular formula C25H22ClFN4O5 and a molecular weight of 512.93 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
PubChem CID71009360
Molecular FormulaC25H22ClFN4O5
Molecular Weight512.93 g/mol
Exact Mass512.13
IUPAC Name3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C25H22ClFN4O5/c1-12(32)23-16-6-5-13(25(35)36)7-19(16)30(29-23)11-21(33)31-18-8-15(18)9-20(31)24(34)28-10-14-3-2-4-17(26)22(14)27/h2-7,15,18,20H,8-11H2,1H3,(H,28,34)(H,35,36)/t15-,18-,20+/m1/s1
InChIKeyRIIOETKCPGKZJV-ZTNFWEORSA-N
XLogP3.04
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid (CID 71009360) is 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The InChIKey is RIIOETKCPGKZJV-ZTNFWEORSA-N. The full InChI is InChI=1S/C25H22ClFN4O5/c1-12(32)23-16-6-5-13(25(35)36)7-19(16)30(29-23)11-21(33)31-18-8-15(18)9-20(31)24(34)28-10-14-3-2-4-17(26)22(14)27/h2-7,15,18,20H,8-11H2,1H3,(H,28,34)(H,35,36)/t15-,18-,20+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid has a molecular weight of 512.93 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid is sourced from PubChem (CID 71009360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).