4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol

C23H26ClF2N3O2 — CID 67215918

IUPAC4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol
SMILESCc1cc2[nH]c(CNC(O)(CC(C)(C)c3cc(Cl)cc4c3OCC4)C(F)F)cc2cn1
InChIInChI=1S/C23H26ClF2N3O2/c1-13-6-19-15(10-27-13)8-17(29-19)11-28-23(30,21(25)26)12-22(2,3)18-9-16(24)7-14-4-5-31-20(14)18/h6-10,21,28-30H,4-5,11-12H2,1-3H3
InChIKeyFBHMSURGNHYTOZ-UHFFFAOYSA-N
MW449.93 g/mol
LogP4.87
Rot. Bonds7

About 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol

4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol (PubChem CID 67215918) has the molecular formula C23H26ClF2N3O2 and a molecular weight of 449.93 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol
PubChem CID67215918
Molecular FormulaC23H26ClF2N3O2
Molecular Weight449.93 g/mol
Exact Mass449.17
IUPAC Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol
SMILESCc1cc2[nH]c(CNC(O)(CC(C)(C)c3cc(Cl)cc4c3OCC4)C(F)F)cc2cn1
InChIInChI=1S/C23H26ClF2N3O2/c1-13-6-19-15(10-27-13)8-17(29-19)11-28-23(30,21(25)26)12-22(2,3)18-9-16(24)7-14-4-5-31-20(14)18/h6-10,21,28-30H,4-5,11-12H2,1-3H3
InChIKeyFBHMSURGNHYTOZ-UHFFFAOYSA-N
XLogP4.87
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol (CID 67215918) is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol is Cc1cc2[nH]c(CNC(O)(CC(C)(C)c3cc(Cl)cc4c3OCC4)C(F)F)cc2cn1.
What is the InChIKey of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
The InChIKey is FBHMSURGNHYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3O2/c1-13-6-19-15(10-27-13)8-17(29-19)11-28-23(30,21(25)26)12-22(2,3)18-9-16(24)7-14-4-5-31-20(14)18/h6-10,21,28-30H,4-5,11-12H2,1-3H3.
What are the key properties of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol has a molecular weight of 449.93 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methyl-2-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol is sourced from PubChem (CID 67215918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).