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

C14H17F4N3O — CID 68804008

IUPAC1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
SMILESCC(CF)CC(O)(NCc1cc2ccnc(F)c2[nH]1)C(F)F
InChIInChI=1S/C14H17F4N3O/c1-8(6-15)5-14(22,13(17)18)20-7-10-4-9-2-3-19-12(16)11(9)21-10/h2-4,8,13,20-22H,5-7H2,1H3
InChIKeyVFUMLGXMWYTJJM-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.74
Rot. Bonds7

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

1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol (PubChem CID 68804008) has the molecular formula C14H17F4N3O and a molecular weight of 319.30 g/mol. Its IUPAC name is 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
PubChem CID68804008
Molecular FormulaC14H17F4N3O
Molecular Weight319.30 g/mol
Exact Mass319.13
IUPAC Name1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
SMILESCC(CF)CC(O)(NCc1cc2ccnc(F)c2[nH]1)C(F)F
InChIInChI=1S/C14H17F4N3O/c1-8(6-15)5-14(22,13(17)18)20-7-10-4-9-2-3-19-12(16)11(9)21-10/h2-4,8,13,20-22H,5-7H2,1H3
InChIKeyVFUMLGXMWYTJJM-UHFFFAOYSA-N
XLogP2.74
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol?
The IUPAC name of 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol (CID 68804008) is 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol?
The canonical SMILES for 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol is CC(CF)CC(O)(NCc1cc2ccnc(F)c2[nH]1)C(F)F.
What is the InChIKey of 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol?
The InChIKey is VFUMLGXMWYTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O/c1-8(6-15)5-14(22,13(17)18)20-7-10-4-9-2-3-19-12(16)11(9)21-10/h2-4,8,13,20-22H,5-7H2,1H3.
What are the key properties of 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol?
1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol has a molecular weight of 319.30 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol is sourced from PubChem (CID 68804008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).