[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone

C28H25ClFN3O2 — CID 157303579

IUPAC[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone
SMILESCC1(c2ccccc2F)CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1
InChIInChI=1S/C28H25ClFN3O2/c1-28(22-4-2-3-5-23(22)30)8-12-33(13-9-28)27(34)24-15-17-14-18(29)16-21(25(17)35-24)19-6-10-31-26-20(19)7-11-32-26/h2-7,10-11,14,16,24H,8-9,12-13,15H2,1H3,(H,31,32)
InChIKeyBCEMAIUZLFGVGM-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.91
Rot. Bonds3

About [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone (PubChem CID 157303579) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone
PubChem CID157303579
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC Name[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone
SMILESCC1(c2ccccc2F)CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1
InChIInChI=1S/C28H25ClFN3O2/c1-28(22-4-2-3-5-23(22)30)8-12-33(13-9-28)27(34)24-15-17-14-18(29)16-21(25(17)35-24)19-6-10-31-26-20(19)7-11-32-26/h2-7,10-11,14,16,24H,8-9,12-13,15H2,1H3,(H,31,32)
InChIKeyBCEMAIUZLFGVGM-UHFFFAOYSA-N
XLogP5.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156015131
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156016018
cis-(5-Chloro-2,3-dihydrobenzofuran-2-yl)(4-methyl-3-(methyl-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methanone
CID 49856322
4-[(3-chloro-4-fluorophenyl)methyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 168280809
[7-(2-Amino-4-pyridinyl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 156016407
US9796708, Example 562
CID 90419780
[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
CID 146026046
3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
CID 163409962
1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-phenoxyethanone
CID 152249257
[4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 157329513
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 157341812
4-[5-chloro-2-(piperidine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 157387273

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone (CID 157303579) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone is CC1(c2ccccc2F)CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1.
What is the InChIKey of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
The InChIKey is BCEMAIUZLFGVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c1-28(22-4-2-3-5-23(22)30)8-12-33(13-9-28)27(34)24-15-17-14-18(29)16-21(25(17)35-24)19-6-10-31-26-20(19)7-11-32-26/h2-7,10-11,14,16,24H,8-9,12-13,15H2,1H3,(H,31,32).
What are the key properties of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone?
[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone has a molecular weight of 489.98 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 157303579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).