[(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C20H18ClFN4O2 — CID 162170486

IUPAC[(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@@H]1Cc2cc(Cl)c(F)c(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIInChI=1S/C20H18ClFN4O2/c21-14-9-11-10-15(20(27)26-7-5-23-6-8-26)28-18(11)16(17(14)22)12-1-3-24-19-13(12)2-4-25-19/h1-4,9,15,23H,5-8,10H2,(H,24,25)/t15-/m0/s1
InChIKeySOJYOZZUQKYKDE-HNNXBMFYSA-N
MW400.84 g/mol
LogP2.76
Rot. Bonds2

About [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 162170486) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID162170486
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name[(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@@H]1Cc2cc(Cl)c(F)c(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIInChI=1S/C20H18ClFN4O2/c21-14-9-11-10-15(20(27)26-7-5-23-6-8-26)28-18(11)16(17(14)22)12-1-3-24-19-13(12)2-4-25-19/h1-4,9,15,23H,5-8,10H2,(H,24,25)/t15-/m0/s1
InChIKeySOJYOZZUQKYKDE-HNNXBMFYSA-N
XLogP2.76
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 162170486) is [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C([C@@H]1Cc2cc(Cl)c(F)c(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1.
What is the InChIKey of [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is SOJYOZZUQKYKDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-14-9-11-10-15(20(27)26-7-5-23-6-8-26)28-18(11)16(17(14)22)12-1-3-24-19-13(12)2-4-25-19/h1-4,9,15,23H,5-8,10H2,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 400.84 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 162170486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).