[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol

C27H21ClFN3O3S — CID 58442262

IUPAC[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol
SMILESO=S(=O)(c1ccccc1)n1cc(C(O)c2ccc(CCc3ccccc3F)nc2)c2cc(Cl)cnc21
InChIInChI=1S/C27H21ClFN3O3S/c28-20-14-23-24(17-32(27(23)31-16-20)36(34,35)22-7-2-1-3-8-22)26(33)19-11-13-21(30-15-19)12-10-18-6-4-5-9-25(18)29/h1-9,11,13-17,26,33H,10,12H2
InChIKeyXTXUXKIWDHMTRT-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.33
Rot. Bonds7

About [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol

[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol (PubChem CID 58442262) has the molecular formula C27H21ClFN3O3S and a molecular weight of 522.00 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol
PubChem CID58442262
Molecular FormulaC27H21ClFN3O3S
Molecular Weight522.00 g/mol
Exact Mass521.10
IUPAC Name[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol
SMILESO=S(=O)(c1ccccc1)n1cc(C(O)c2ccc(CCc3ccccc3F)nc2)c2cc(Cl)cnc21
InChIInChI=1S/C27H21ClFN3O3S/c28-20-14-23-24(17-32(27(23)31-16-20)36(34,35)22-7-2-1-3-8-22)26(33)19-11-13-21(30-15-19)12-10-18-6-4-5-9-25(18)29/h1-9,11,13-17,26,33H,10,12H2
InChIKeyXTXUXKIWDHMTRT-UHFFFAOYSA-N
XLogP5.33
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol?
The IUPAC name of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol (CID 58442262) is [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol.
What is the SMILES notation for [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol?
The canonical SMILES for [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol is O=S(=O)(c1ccccc1)n1cc(C(O)c2ccc(CCc3ccccc3F)nc2)c2cc(Cl)cnc21.
What is the InChIKey of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol?
The InChIKey is XTXUXKIWDHMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S/c28-20-14-23-24(17-32(27(23)31-16-20)36(34,35)22-7-2-1-3-8-22)26(33)19-11-13-21(30-15-19)12-10-18-6-4-5-9-25(18)29/h1-9,11,13-17,26,33H,10,12H2.
What are the key properties of [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol?
[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol has a molecular weight of 522.00 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol is sourced from PubChem (CID 58442262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).