1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H27F2N9O2 — CID 71115810

About 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71115810) has the molecular formula C30H27F2N9O2 and a molecular weight of 583.60 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 71115810
• Molecular Formula: C30H27F2N9O2
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.23
• IUPAC Name: 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
• InChI: InChI=1S/C30H27F2N9O2/c1-14(42)25-26(17-9-19-5-6-20(10-17)40(19)30(43)28-36-15(2)38-39-28)37-29-22(13-35-41(29)27(25)33)16-3-8-24(34-12-16)21-7-4-18(31)11-23(21)32/h3-4,7-8,11-13,17,19-20H,5-6,9-10,33H2,1-2H3,(H,36,38,39)
• InChIKey: MWFAVPREYWXTFP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 148.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71115810) is 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.

What is the InChIKey of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is MWFAVPREYWXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9O2/c1-14(42)25-26(17-9-19-5-6-20(10-17)40(19)30(43)28-36-15(2)38-39-28)37-29-22(13-35-41(29)27(25)33)16-3-8-24(34-12-16)21-7-4-18(31)11-23(21)32/h3-4,7-8,11-13,17,19-20H,5-6,9-10,33H2,1-2H3,(H,36,38,39).

What are the key properties of 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 583.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71115810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).