(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid

C27H27FN4O3 — CID 168754669

About (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid

(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid (PubChem CID 168754669) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid
• PubChem CID: 168754669
• Molecular Formula: C27H27FN4O3
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.21
• IUPAC Name: (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)(C)CC#N)c([C@@H]3CO[C@@](C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C27H27FN4O3/c1-15-9-18(5-6-20(15)28)32-22-10-16-13-30-31-21(16)11-19(22)23(24(32)26(2,3)7-8-29)17-12-27(4,25(33)34)35-14-17/h5-6,9-11,13,17H,7,12,14H2,1-4H3,(H,30,31)(H,33,34)/t17-,27+/m0/s1
• InChIKey: JWRNZRCIALXUQI-CBZJRKILSA-N
• XLogP: 5.49
• TPSA: 103.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid?

The IUPAC name of (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid (CID 168754669) is (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid.

What is the SMILES notation for (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid?

The canonical SMILES for (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid is Cc1cc(-n2c(C(C)(C)CC#N)c([C@@H]3CO[C@@](C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.

What is the InChIKey of (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid?

The InChIKey is JWRNZRCIALXUQI-CBZJRKILSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-15-9-18(5-6-20(15)28)32-22-10-16-13-30-31-21(16)11-19(22)23(24(32)26(2,3)7-8-29)17-12-27(4,25(33)34)35-14-17/h5-6,9-11,13,17H,7,12,14H2,1-4H3,(H,30,31)(H,33,34)/t17-,27+/m0/s1.

What are the key properties of (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid?

(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid has a molecular weight of 474.54 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 168754669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).