N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C23H20F4N6O — CID 58397919

IUPACN-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOc1cc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)[C@@H](F)C2)ccn1
InChIInChI=1S/C23H20F4N6O/c1-34-19-11-13(6-8-28-19)32-10-7-18(17(25)12-32)29-23-30-22-15(3-2-9-33(22)31-23)14-4-5-16(24)21(27)20(14)26/h2-6,8-9,11,17-18H,7,10,12H2,1H3,(H,29,31)/t17-,18+/m0/s1
InChIKeyPWVGDSKENVNPHA-ZWKOTPCHSA-N
MW472.45 g/mol
LogP4.25
Rot. Bonds5

About N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58397919) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID58397919
Molecular FormulaC23H20F4N6O
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC NameN-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOc1cc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)[C@@H](F)C2)ccn1
InChIInChI=1S/C23H20F4N6O/c1-34-19-11-13(6-8-28-19)32-10-7-18(17(25)12-32)29-23-30-22-15(3-2-9-33(22)31-23)14-4-5-16(24)21(27)20(14)26/h2-6,8-9,11,17-18H,7,10,12H2,1H3,(H,29,31)/t17-,18+/m0/s1
InChIKeyPWVGDSKENVNPHA-ZWKOTPCHSA-N
XLogP4.25
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58397919) is N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is COc1cc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)[C@@H](F)C2)ccn1.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is PWVGDSKENVNPHA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H20F4N6O/c1-34-19-11-13(6-8-28-19)32-10-7-18(17(25)12-32)29-23-30-22-15(3-2-9-33(22)31-23)14-4-5-16(24)21(27)20(14)26/h2-6,8-9,11,17-18H,7,10,12H2,1H3,(H,29,31)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 472.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58397919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).