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

C24H22ClN5O2 — CID 157348344

IUPAC[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C24H22ClN5O2/c25-16-9-15-10-21(24(31)30-7-3-14(4-8-30)20-12-26-13-29-20)32-22(15)19(11-16)17-1-5-27-23-18(17)2-6-28-23/h1-2,5-6,9,11-14,21H,3-4,7-8,10H2,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKeyJEPZCQMYVRWMGV-OAQYLSRUSA-N
MW447.93 g/mol
LogP4.32
Rot. Bonds3

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

[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone (PubChem CID 157348344) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
PubChem CID157348344
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C24H22ClN5O2/c25-16-9-15-10-21(24(31)30-7-3-14(4-8-30)20-12-26-13-29-20)32-22(15)19(11-16)17-1-5-27-23-18(17)2-6-28-23/h1-2,5-6,9,11-14,21H,3-4,7-8,10H2,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKeyJEPZCQMYVRWMGV-OAQYLSRUSA-N
XLogP4.32
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone (CID 157348344) is [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone is O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is JEPZCQMYVRWMGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-16-9-15-10-21(24(31)30-7-3-14(4-8-30)20-12-26-13-29-20)32-22(15)19(11-16)17-1-5-27-23-18(17)2-6-28-23/h1-2,5-6,9,11-14,21H,3-4,7-8,10H2,(H,26,29)(H,27,28)/t21-/m1/s1.
What are the key properties of [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone?
[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 447.93 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 157348344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).