N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H21F4N7O — CID 145325319

IUPACN-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILES[H]/N=C/C12CC[C@@H](CN(c3ccncc3F)C1)[C@@H]2Nc1nc2c(OCC(F)(F)F)cccn2n1
InChIInChI=1S/C21H21F4N7O/c22-14-8-27-6-4-15(14)31-9-13-3-5-20(10-26,11-31)17(13)28-19-29-18-16(33-12-21(23,24)25)2-1-7-32(18)30-19/h1-2,4,6-8,10,13,17,26H,3,5,9,11-12H2,(H,28,30)/b26-10+/t13-,17-,20?/m0/s1
InChIKeyTXENEFUHGQZLKE-YKQXPKMRSA-N
MW463.44 g/mol
LogP3.55
Rot. Bonds6

About N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 145325319) has the molecular formula C21H21F4N7O and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID145325319
Molecular FormulaC21H21F4N7O
Molecular Weight463.44 g/mol
Exact Mass463.17
IUPAC NameN-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILES[H]/N=C/C12CC[C@@H](CN(c3ccncc3F)C1)[C@@H]2Nc1nc2c(OCC(F)(F)F)cccn2n1
InChIInChI=1S/C21H21F4N7O/c22-14-8-27-6-4-15(14)31-9-13-3-5-20(10-26,11-31)17(13)28-19-29-18-16(33-12-21(23,24)25)2-1-7-32(18)30-19/h1-2,4,6-8,10,13,17,26H,3,5,9,11-12H2,(H,28,30)/b26-10+/t13-,17-,20?/m0/s1
InChIKeyTXENEFUHGQZLKE-YKQXPKMRSA-N
XLogP3.55
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 145325319) is N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is [H]/N=C/C12CC[C@@H](CN(c3ccncc3F)C1)[C@@H]2Nc1nc2c(OCC(F)(F)F)cccn2n1.
What is the InChIKey of N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is TXENEFUHGQZLKE-YKQXPKMRSA-N. The full InChI is InChI=1S/C21H21F4N7O/c22-14-8-27-6-4-15(14)31-9-13-3-5-20(10-26,11-31)17(13)28-19-29-18-16(33-12-21(23,24)25)2-1-7-32(18)30-19/h1-2,4,6-8,10,13,17,26H,3,5,9,11-12H2,(H,28,30)/b26-10+/t13-,17-,20?/m0/s1.
What are the key properties of N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 463.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,8S)-3-(3-fluoro-4-pyridinyl)-1-methanimidoyl-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 145325319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).