2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol

C23H26F3N7O2 — CID 162620699

IUPAC2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
SMILESCc1cc(N2C3C2[C@H]2CC[C@@H]3C2Nc2nc3c(OCC(F)(F)F)ccc(C(C)(C)O)n3n2)ncn1
InChIInChI=1S/C23H26F3N7O2/c1-11-8-16(28-10-27-11)32-18-12-4-5-13(19(18)32)17(12)29-21-30-20-14(35-9-23(24,25)26)6-7-15(22(2,3)34)33(20)31-21/h6-8,10,12-13,17-19,34H,4-5,9H2,1-3H3,(H,29,31)/t12-,13+,17?,18?,19?,32?
InChIKeyPCTLFIMUTXIXFK-RQJWIEFHSA-N
MW489.50 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol

2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol (PubChem CID 162620699) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
PubChem CID162620699
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
SMILESCc1cc(N2C3C2[C@H]2CC[C@@H]3C2Nc2nc3c(OCC(F)(F)F)ccc(C(C)(C)O)n3n2)ncn1
InChIInChI=1S/C23H26F3N7O2/c1-11-8-16(28-10-27-11)32-18-12-4-5-13(19(18)32)17(12)29-21-30-20-14(35-9-23(24,25)26)6-7-15(22(2,3)34)33(20)31-21/h6-8,10,12-13,17-19,34H,4-5,9H2,1-3H3,(H,29,31)/t12-,13+,17?,18?,19?,32?
InChIKeyPCTLFIMUTXIXFK-RQJWIEFHSA-N
XLogP3.07
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol (CID 162620699) is 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol is Cc1cc(N2C3C2[C@H]2CC[C@@H]3C2Nc2nc3c(OCC(F)(F)F)ccc(C(C)(C)O)n3n2)ncn1.
What is the InChIKey of 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
The InChIKey is PCTLFIMUTXIXFK-RQJWIEFHSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-11-8-16(28-10-27-11)32-18-12-4-5-13(19(18)32)17(12)29-21-30-20-14(35-9-23(24,25)26)6-7-15(22(2,3)34)33(20)31-21/h6-8,10,12-13,17-19,34H,4-5,9H2,1-3H3,(H,29,31)/t12-,13+,17?,18?,19?,32?.
What are the key properties of 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol?
2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol has a molecular weight of 489.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol is sourced from PubChem (CID 162620699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).