5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole

C27H25FN4O3S — CID 155318124

IUPAC5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole
SMILESCc1[nH]nc2cc3c(-c4ccc(S(C)(=O)=O)nc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12
InChIInChI=1S/C27H25FN4O3S/c1-16-21-14-24-22(13-23(21)31-30-16)26(18-3-8-25(29-15-18)36(2,33)34)27(17-9-11-35-12-10-17)32(24)20-6-4-19(28)5-7-20/h3-8,13-15,17H,9-12H2,1-2H3,(H,30,31)
InChIKeyMKEHVCVQTPYGLO-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.31
Rot. Bonds4

About 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole

5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole (PubChem CID 155318124) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole
PubChem CID155318124
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole
SMILESCc1[nH]nc2cc3c(-c4ccc(S(C)(=O)=O)nc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12
InChIInChI=1S/C27H25FN4O3S/c1-16-21-14-24-22(13-23(21)31-30-16)26(18-3-8-25(29-15-18)36(2,33)34)27(17-9-11-35-12-10-17)32(24)20-6-4-19(28)5-7-20/h3-8,13-15,17H,9-12H2,1-2H3,(H,30,31)
InChIKeyMKEHVCVQTPYGLO-UHFFFAOYSA-N
XLogP5.31
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole (CID 155318124) is 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole is Cc1[nH]nc2cc3c(-c4ccc(S(C)(=O)=O)nc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12.
What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole?
The InChIKey is MKEHVCVQTPYGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-16-21-14-24-22(13-23(21)31-30-16)26(18-3-8-25(29-15-18)36(2,33)34)27(17-9-11-35-12-10-17)32(24)20-6-4-19(28)5-7-20/h3-8,13-15,17H,9-12H2,1-2H3,(H,30,31).
What are the key properties of 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole has a molecular weight of 504.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 155318124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).