[(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol

C17H14F6N4O — CID 162444961

IUPAC[(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol
SMILESOC(Nc1c[nH]c2cc(F)c(F)cc12)c1cnc(NCCC(F)(F)F)c(F)c1
InChIInChI=1S/C17H14F6N4O/c18-10-4-9-13(5-11(10)19)25-7-14(9)27-16(28)8-3-12(20)15(26-6-8)24-2-1-17(21,22)23/h3-7,16,25,27-28H,1-2H2,(H,24,26)
InChIKeyMZHBGFQVSROGKQ-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.45
Rot. Bonds6

About [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol

[(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol (PubChem CID 162444961) has the molecular formula C17H14F6N4O and a molecular weight of 404.31 g/mol. Its IUPAC name is [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol
PubChem CID162444961
Molecular FormulaC17H14F6N4O
Molecular Weight404.31 g/mol
Exact Mass404.11
IUPAC Name[(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol
SMILESOC(Nc1c[nH]c2cc(F)c(F)cc12)c1cnc(NCCC(F)(F)F)c(F)c1
InChIInChI=1S/C17H14F6N4O/c18-10-4-9-13(5-11(10)19)25-7-14(9)27-16(28)8-3-12(20)15(26-6-8)24-2-1-17(21,22)23/h3-7,16,25,27-28H,1-2H2,(H,24,26)
InChIKeyMZHBGFQVSROGKQ-UHFFFAOYSA-N
XLogP4.45
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.45
H-Bond Donors ≤ 54
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 [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol?
The IUPAC name of [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol (CID 162444961) is [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol.
What is the SMILES notation for [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol?
The canonical SMILES for [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol is OC(Nc1c[nH]c2cc(F)c(F)cc12)c1cnc(NCCC(F)(F)F)c(F)c1.
What is the InChIKey of [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol?
The InChIKey is MZHBGFQVSROGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O/c18-10-4-9-13(5-11(10)19)25-7-14(9)27-16(28)8-3-12(20)15(26-6-8)24-2-1-17(21,22)23/h3-7,16,25,27-28H,1-2H2,(H,24,26).
What are the key properties of [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol?
[(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol has a molecular weight of 404.31 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,6-difluoro-1H-indol-3-yl)amino]-[5-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]methanol is sourced from PubChem (CID 162444961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).