1,1,1-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 67215975

IUPAC1,1,1-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)(C)CC(O)(NCc3cc4cnccc4[nH]3)C(F)(F)F)c1)OCC2
InChIInChI=1S/C23H26F3N3O2/c1-14-8-15-5-7-31-20(15)18(9-14)21(2,3)13-22(30,23(24,25)26)28-12-17-10-16-11-27-6-4-19(16)29-17/h4,6,8-11,28-30H,5,7,12-13H2,1-3H3
InChIKeyUGASVXVKVDZDAO-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.51
Rot. Bonds6

About 1,1,1-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

1,1,1-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 67215975) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1,1,1-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 Name1,1,1-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 CID67215975
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name1,1,1-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)(C)CC(O)(NCc3cc4cnccc4[nH]3)C(F)(F)F)c1)OCC2
InChIInChI=1S/C23H26F3N3O2/c1-14-8-15-5-7-31-20(15)18(9-14)21(2,3)13-22(30,23(24,25)26)28-12-17-10-16-11-27-6-4-19(16)29-17/h4,6,8-11,28-30H,5,7,12-13H2,1-3H3
InChIKeyUGASVXVKVDZDAO-UHFFFAOYSA-N
XLogP4.51
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.51
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 1,1,1-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 1,1,1-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 67215975) is 1,1,1-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 1,1,1-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 1,1,1-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)(C)CC(O)(NCc3cc4cnccc4[nH]3)C(F)(F)F)c1)OCC2.
What is the InChIKey of 1,1,1-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 UGASVXVKVDZDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-14-8-15-5-7-31-20(15)18(9-14)21(2,3)13-22(30,23(24,25)26)28-12-17-10-16-11-27-6-4-19(16)29-17/h4,6,8-11,28-30H,5,7,12-13H2,1-3H3.
What are the key properties of 1,1,1-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?
1,1,1-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 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-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 67215975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).