(2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine

C17H19F3N4O — CID 24781047

IUPAC(2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CCc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F3N4O/c18-12-5-14(20)13(19)4-11(12)17-15(21)3-10(8-25-17)24-2-1-9-6-22-23-16(9)7-24/h4-6,10,15,17H,1-3,7-8,21H2,(H,22,23)/t10-,15+,17-/m1/s1
InChIKeyJTTPKILMSMSSOE-TYFHEEPYSA-N
MW352.36 g/mol
LogP2.04
Rot. Bonds2

About (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine

(2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 24781047) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID24781047
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name(2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CCc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F3N4O/c18-12-5-14(20)13(19)4-11(12)17-15(21)3-10(8-25-17)24-2-1-9-6-22-23-16(9)7-24/h4-6,10,15,17H,1-3,7-8,21H2,(H,22,23)/t10-,15+,17-/m1/s1
InChIKeyJTTPKILMSMSSOE-TYFHEEPYSA-N
XLogP2.04
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 24781047) is (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2CCc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is JTTPKILMSMSSOE-TYFHEEPYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c18-12-5-14(20)13(19)4-11(12)17-15(21)3-10(8-25-17)24-2-1-9-6-22-23-16(9)7-24/h4-6,10,15,17H,1-3,7-8,21H2,(H,22,23)/t10-,15+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 352.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 24781047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).