[(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone

C26H24FN9O3S — CID 67295172

IUPAC[(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C26H24FN9O3S/c1-40(38,39)23-22(14-8-17-3-4-18(9-14)35(17)26(37)21-12-30-34-33-21)32-25-19(11-31-36(25)24(23)28)15-6-13-7-16(27)2-5-20(13)29-10-15/h2,5-7,10-12,14,17-18H,3-4,8-9,28H2,1H3,(H,30,33,34)/t14?,17-,18+
InChIKeyIFBSTXCAKKPBLX-DODVFSASSA-N
MW561.60 g/mol
LogP2.74
Rot. Bonds4

About [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone

[(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (PubChem CID 67295172) has the molecular formula C26H24FN9O3S and a molecular weight of 561.60 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
PubChem CID67295172
Molecular FormulaC26H24FN9O3S
Molecular Weight561.60 g/mol
Exact Mass561.17
IUPAC Name[(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C26H24FN9O3S/c1-40(38,39)23-22(14-8-17-3-4-18(9-14)35(17)26(37)21-12-30-34-33-21)32-25-19(11-31-36(25)24(23)28)15-6-13-7-16(27)2-5-20(13)29-10-15/h2,5-7,10-12,14,17-18H,3-4,8-9,28H2,1H3,(H,30,33,34)/t14?,17-,18+
InChIKeyIFBSTXCAKKPBLX-DODVFSASSA-N
XLogP2.74
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (CID 67295172) is [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is IFBSTXCAKKPBLX-DODVFSASSA-N. The full InChI is InChI=1S/C26H24FN9O3S/c1-40(38,39)23-22(14-8-17-3-4-18(9-14)35(17)26(37)21-12-30-34-33-21)32-25-19(11-31-36(25)24(23)28)15-6-13-7-16(27)2-5-20(13)29-10-15/h2,5-7,10-12,14,17-18H,3-4,8-9,28H2,1H3,(H,30,33,34)/t14?,17-,18+.
What are the key properties of [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
[(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 561.60 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 67295172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).