2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C23H24ClF2N7 — CID 158335669

IUPAC2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(N2CCCn3nc(CC4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)cc1F
InChIInChI=1S/C23H24ClF2N7/c24-20-10-22(28-13-27-20)31-11-14-2-3-15(12-31)17(14)9-21-29-23-32(6-1-7-33(23)30-21)16-4-5-18(25)19(26)8-16/h4-5,8,10,13-15,17H,1-3,6-7,9,11-12H2/t14-,15+,17?
InChIKeyGQNXGYBRYBYYEL-FKEKPDDDSA-N
MW471.94 g/mol
LogP4.25
Rot. Bonds4

About 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 158335669) has the molecular formula C23H24ClF2N7 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID158335669
Molecular FormulaC23H24ClF2N7
Molecular Weight471.94 g/mol
Exact Mass471.17
IUPAC Name2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(N2CCCn3nc(CC4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)cc1F
InChIInChI=1S/C23H24ClF2N7/c24-20-10-22(28-13-27-20)31-11-14-2-3-15(12-31)17(14)9-21-29-23-32(6-1-7-33(23)30-21)16-4-5-18(25)19(26)8-16/h4-5,8,10,13-15,17H,1-3,6-7,9,11-12H2/t14-,15+,17?
InChIKeyGQNXGYBRYBYYEL-FKEKPDDDSA-N
XLogP4.25
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 158335669) is 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(N2CCCn3nc(CC4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)cc1F.
What is the InChIKey of 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GQNXGYBRYBYYEL-FKEKPDDDSA-N. The full InChI is InChI=1S/C23H24ClF2N7/c24-20-10-22(28-13-27-20)31-11-14-2-3-15(12-31)17(14)9-21-29-23-32(6-1-7-33(23)30-21)16-4-5-18(25)19(26)8-16/h4-5,8,10,13-15,17H,1-3,6-7,9,11-12H2/t14-,15+,17?.
What are the key properties of 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 471.94 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158335669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).