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

C23H26F3N3O2 — CID 69089330

IUPAC1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCc1cc2c(c(C(C)(CF)CC(O)(NCc3cc4cnccc4[nH]3)C(F)F)c1)OCC2
InChIInChI=1S/C23H26F3N3O2/c1-14-7-15-4-6-31-20(15)18(8-14)22(2,13-24)12-23(30,21(25)26)28-11-17-9-16-10-27-5-3-19(16)29-17/h3,5,7-10,21,28-30H,4,6,11-13H2,1-2H3
InChIKeyQETFWGSTCWOBLC-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.17
Rot. Bonds8

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

1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol (PubChem CID 69089330) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol.

Molecular Properties

Compound Name1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol
PubChem CID69089330
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCc1cc2c(c(C(C)(CF)CC(O)(NCc3cc4cnccc4[nH]3)C(F)F)c1)OCC2
InChIInChI=1S/C23H26F3N3O2/c1-14-7-15-4-6-31-20(15)18(8-14)22(2,13-24)12-23(30,21(25)26)28-11-17-9-16-10-27-5-3-19(16)29-17/h3,5,7-10,21,28-30H,4,6,11-13H2,1-2H3
InChIKeyQETFWGSTCWOBLC-UHFFFAOYSA-N
XLogP4.17
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.17
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 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
The IUPAC name of 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol (CID 69089330) is 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol.
What is the SMILES notation for 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
The canonical SMILES for 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol is Cc1cc2c(c(C(C)(CF)CC(O)(NCc3cc4cnccc4[nH]3)C(F)F)c1)OCC2.
What is the InChIKey of 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
The InChIKey is QETFWGSTCWOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-14-7-15-4-6-31-20(15)18(8-14)22(2,13-24)12-23(30,21(25)26)28-11-17-9-16-10-27-5-3-19(16)29-17/h3,5,7-10,21,28-30H,4,6,11-13H2,1-2H3.
What are the key properties of 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol?
1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol has a molecular weight of 433.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)pentan-2-ol is sourced from PubChem (CID 69089330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).