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

C29H29FN10O2 — CID 67303229

IUPAC1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCc1cnc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cc2F)[nH]1
InChIInChI=1S/C29H29FN10O2/c1-3-17-11-32-26(36-17)20-7-4-15(10-22(20)30)21-12-35-40-25(31)23(14(2)41)24(37-28(21)40)16-8-18-5-6-19(9-16)39(18)29(42)27-33-13-34-38-27/h4,7,10-13,16,18-19H,3,5-6,8-9,31H2,1-2H3,(H,32,36)(H,33,34,38)
InChIKeyZARPGMWESUWFIH-UHFFFAOYSA-N
MW568.62 g/mol
LogP3.94
Rot. Bonds6

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

1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67303229) has the molecular formula C29H29FN10O2 and a molecular weight of 568.62 g/mol. Its IUPAC name is 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67303229
Molecular FormulaC29H29FN10O2
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCc1cnc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cc2F)[nH]1
InChIInChI=1S/C29H29FN10O2/c1-3-17-11-32-26(36-17)20-7-4-15(10-22(20)30)21-12-35-40-25(31)23(14(2)41)24(37-28(21)40)16-8-18-5-6-19(9-16)39(18)29(42)27-33-13-34-38-27/h4,7,10-13,16,18-19H,3,5-6,8-9,31H2,1-2H3,(H,32,36)(H,33,34,38)
InChIKeyZARPGMWESUWFIH-UHFFFAOYSA-N
XLogP3.94
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-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-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67303229) is 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-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-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-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-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CCc1cnc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cc2F)[nH]1.
What is the InChIKey of 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is ZARPGMWESUWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN10O2/c1-3-17-11-32-26(36-17)20-7-4-15(10-22(20)30)21-12-35-40-25(31)23(14(2)41)24(37-28(21)40)16-8-18-5-6-19(9-16)39(18)29(42)27-33-13-34-38-27/h4,7,10-13,16,18-19H,3,5-6,8-9,31H2,1-2H3,(H,32,36)(H,33,34,38).
What are the key properties of 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 568.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[4-(5-ethyl-1H-imidazol-2-yl)-3-fluorophenyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67303229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).