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

C23H25F3N2O2 — CID 11177563

IUPAC1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccncc4[nH]3)C(F)(F)F)c1)OCC2
InChIInChI=1S/C23H25F3N2O2/c1-14-8-16-5-7-30-20(16)18(9-14)21(2,3)13-22(29,23(24,25)26)11-17-10-15-4-6-27-12-19(15)28-17/h4,6,8-10,12,28-29H,5,7,11,13H2,1-3H3
InChIKeyMDVPLMRHPFWVOT-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.01
Rot. Bonds5

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

1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 11177563) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 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[2,3-c]pyridin-2-ylmethyl)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[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID11177563
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccncc4[nH]3)C(F)(F)F)c1)OCC2
InChIInChI=1S/C23H25F3N2O2/c1-14-8-16-5-7-30-20(16)18(9-14)21(2,3)13-22(29,23(24,25)26)11-17-10-15-4-6-27-12-19(15)28-17/h4,6,8-10,12,28-29H,5,7,11,13H2,1-3H3
InChIKeyMDVPLMRHPFWVOT-UHFFFAOYSA-N
XLogP5.01
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-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 1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)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[2,3-c]pyridin-2-ylmethyl)pentan-2-ol (CID 11177563) is 1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)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[2,3-c]pyridin-2-ylmethyl)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[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccncc4[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[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is MDVPLMRHPFWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-14-8-16-5-7-30-20(16)18(9-14)21(2,3)13-22(29,23(24,25)26)11-17-10-15-4-6-27-12-19(15)28-17/h4,6,8-10,12,28-29H,5,7,11,13H2,1-3H3.
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[2,3-c]pyridin-2-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 418.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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[2,3-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11177563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).