6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid

C30H29FN4O4 — CID 155318077

About 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid

6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid (PubChem CID 155318077) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
• PubChem CID: 155318077
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)O)nc2OC2CCC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C30H29FN4O4/c1-30(2,16-38-3)27-26(21-11-12-23(29(36)37)33-28(21)39-20-5-4-6-20)22-14-24-17(15-32-34-24)13-25(22)35(27)19-9-7-18(31)8-10-19/h7-15,20H,4-6,16H2,1-3H3,(H,32,34)(H,36,37)
• InChIKey: HKSDBAISKZENHC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid (CID 155318077) is 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)nc2OC2CCC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?

The InChIKey is HKSDBAISKZENHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-30(2,16-38-3)27-26(21-11-12-23(29(36)37)33-28(21)39-20-5-4-6-20)22-14-24-17(15-32-34-24)13-25(22)35(27)19-9-7-18(31)8-10-19/h7-15,20H,4-6,16H2,1-3H3,(H,32,34)(H,36,37).

What are the key properties of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?

6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid has a molecular weight of 528.58 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155318077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).