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

C22H22ClF3N2O2 — CID 11212803

IUPAC4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H22ClF3N2O2/c1-20(2,17-9-15(23)7-14-4-6-30-19(14)17)12-21(29,22(24,25)26)10-16-8-13-3-5-27-11-18(13)28-16/h3,5,7-9,11,28-29H,4,6,10,12H2,1-2H3
InChIKeyNYAOFNPTQGNQKM-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.36
Rot. Bonds5

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

4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 11212803) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID11212803
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H22ClF3N2O2/c1-20(2,17-9-15(23)7-14-4-6-30-19(14)17)12-21(29,22(24,25)26)10-16-8-13-3-5-27-11-18(13)28-16/h3,5,7-9,11,28-29H,4,6,10,12H2,1-2H3
InChIKeyNYAOFNPTQGNQKM-UHFFFAOYSA-N
XLogP5.36
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol with MolForge

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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-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (CID 11212803) is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is CC(C)(CC(O)(Cc1cc2ccncc2[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-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is NYAOFNPTQGNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c1-20(2,17-9-15(23)7-14-4-6-30-19(14)17)12-21(29,22(24,25)26)10-16-8-13-3-5-27-11-18(13)28-16/h3,5,7-9,11,28-29H,4,6,10,12H2,1-2H3.
What are the key properties of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 438.88 g/mol, XLogP of 5.36, 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-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11212803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).