1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine

C27H20FN5O4S2 — CID 66695748

IUPAC1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine
SMILESCc1cc2c(-c3cc(N)c4c(F)nn(S(=O)(=O)c5ccccc5)c4c3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H20FN5O4S2/c1-17-14-22-21(12-13-30-27(22)32(17)38(34,35)19-8-4-2-5-9-19)18-15-23(29)25-24(16-18)33(31-26(25)28)39(36,37)20-10-6-3-7-11-20/h2-16H,29H2,1H3
InChIKeyIHFGACDKRWECNQ-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.56
Rot. Bonds5

About 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine

1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine (PubChem CID 66695748) has the molecular formula C27H20FN5O4S2 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine
PubChem CID66695748
Molecular FormulaC27H20FN5O4S2
Molecular Weight561.62 g/mol
Exact Mass561.09
IUPAC Name1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine
SMILESCc1cc2c(-c3cc(N)c4c(F)nn(S(=O)(=O)c5ccccc5)c4c3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H20FN5O4S2/c1-17-14-22-21(12-13-30-27(22)32(17)38(34,35)19-8-4-2-5-9-19)18-15-23(29)25-24(16-18)33(31-26(25)28)39(36,37)20-10-6-3-7-11-20/h2-16H,29H2,1H3
InChIKeyIHFGACDKRWECNQ-UHFFFAOYSA-N
XLogP4.56
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine?
The IUPAC name of 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine (CID 66695748) is 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine?
The canonical SMILES for 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine is Cc1cc2c(-c3cc(N)c4c(F)nn(S(=O)(=O)c5ccccc5)c4c3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine?
The InChIKey is IHFGACDKRWECNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O4S2/c1-17-14-22-21(12-13-30-27(22)32(17)38(34,35)19-8-4-2-5-9-19)18-15-23(29)25-24(16-18)33(31-26(25)28)39(36,37)20-10-6-3-7-11-20/h2-16H,29H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine?
1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine has a molecular weight of 561.62 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-3-fluoroindazol-4-amine is sourced from PubChem (CID 66695748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).