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

C27H25FN4O5 — CID 72943943

IUPAC3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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)N[C@@H]2C[C@H]2c2ccccc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C27H25FN4O5/c1-13(33)25-17-7-6-14(27(36)37)8-22(17)31(30-25)12-24(34)32-21-9-15(21)10-23(32)26(35)29-20-11-18(20)16-4-2-3-5-19(16)28/h2-8,15,18,20-21,23H,9-12H2,1H3,(H,29,35)(H,36,37)/t15-,18+,20-,21-,23+/m1/s1
InChIKeyIEPNCKARVUJHDN-YWPLBBIESA-N
MW504.52 g/mol
LogP2.74
Rot. Bonds7

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

3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid (PubChem CID 72943943) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
PubChem CID72943943
Molecular FormulaC27H25FN4O5
Molecular Weight504.52 g/mol
Exact Mass504.18
IUPAC Name3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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)N[C@@H]2C[C@H]2c2ccccc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C27H25FN4O5/c1-13(33)25-17-7-6-14(27(36)37)8-22(17)31(30-25)12-24(34)32-21-9-15(21)10-23(32)26(35)29-20-11-18(20)16-4-2-3-5-19(16)28/h2-8,15,18,20-21,23H,9-12H2,1H3,(H,29,35)(H,36,37)/t15-,18+,20-,21-,23+/m1/s1
InChIKeyIEPNCKARVUJHDN-YWPLBBIESA-N
XLogP2.74
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid (CID 72943943) is 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-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)N[C@@H]2C[C@H]2c2ccccc2F)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The InChIKey is IEPNCKARVUJHDN-YWPLBBIESA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-13(33)25-17-7-6-14(27(36)37)8-22(17)31(30-25)12-24(34)32-21-9-15(21)10-23(32)26(35)29-20-11-18(20)16-4-2-3-5-19(16)28/h2-8,15,18,20-21,23H,9-12H2,1H3,(H,29,35)(H,36,37)/t15-,18+,20-,21-,23+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid has a molecular weight of 504.52 g/mol, XLogP of 2.74, 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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid is sourced from PubChem (CID 72943943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).