5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid

C27H23FN4O3 — CID 155317954

IUPAC5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O
InChIInChI=1S/C27H23FN4O3/c1-15-10-18(13-29-25(15)27(33)34)24-21-12-22-17(14-30-31-22)11-23(21)32(20-4-2-19(28)3-5-20)26(24)16-6-8-35-9-7-16/h2-5,10-14,16H,6-9H2,1H3,(H,30,31)(H,33,34)
InChIKeyDQGNMSZPHIDUKD-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.61
Rot. Bonds4

About 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid

5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 155317954) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID155317954
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O
InChIInChI=1S/C27H23FN4O3/c1-15-10-18(13-29-25(15)27(33)34)24-21-12-22-17(14-30-31-22)11-23(21)32(20-4-2-19(28)3-5-20)26(24)16-6-8-35-9-7-16/h2-5,10-14,16H,6-9H2,1H3,(H,30,31)(H,33,34)
InChIKeyDQGNMSZPHIDUKD-UHFFFAOYSA-N
XLogP5.61
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid (CID 155317954) is 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid is Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cnc1C(=O)O.
What is the InChIKey of 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is DQGNMSZPHIDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-15-10-18(13-29-25(15)27(33)34)24-21-12-22-17(14-30-31-22)11-23(21)32(20-4-2-19(28)3-5-20)26(24)16-6-8-35-9-7-16/h2-5,10-14,16H,6-9H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid?
5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 470.50 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 155317954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).