4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol

C22H21ClF4N2O2 — CID 11213246

IUPAC4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccnc(F)c2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H21ClF4N2O2/c1-20(2,16-9-14(23)7-13-4-6-31-18(13)16)11-21(30,22(25,26)27)10-15-8-12-3-5-28-19(24)17(12)29-15/h3,5,7-9,29-30H,4,6,10-11H2,1-2H3
InChIKeyCRHGBBGXZAWTMO-UHFFFAOYSA-N
MW456.87 g/mol
LogP5.49
Rot. Bonds5

About 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol

4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol (PubChem CID 11213246) has the molecular formula C22H21ClF4N2O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol
PubChem CID11213246
Molecular FormulaC22H21ClF4N2O2
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccnc(F)c2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H21ClF4N2O2/c1-20(2,16-9-14(23)7-13-4-6-31-18(13)16)11-21(30,22(25,26)27)10-15-8-12-3-5-28-19(24)17(12)29-15/h3,5,7-9,29-30H,4,6,10-11H2,1-2H3
InChIKeyCRHGBBGXZAWTMO-UHFFFAOYSA-N
XLogP5.49
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol (CID 11213246) is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol is CC(C)(CC(O)(Cc1cc2ccnc(F)c2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol?
The InChIKey is CRHGBBGXZAWTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2/c1-20(2,16-9-14(23)7-13-4-6-31-18(13)16)11-21(30,22(25,26)27)10-15-8-12-3-5-28-19(24)17(12)29-15/h3,5,7-9,29-30H,4,6,10-11H2,1-2H3.
What are the key properties of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol?
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol has a molecular weight of 456.87 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 11213246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).