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

C28H26FN9O3S — CID 71128244

IUPAC[(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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(C2CC3CC[C@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C28H26FN9O3S/c1-42(40,41)25-24(16-10-17-7-8-18(11-16)37(17)28(39)23-14-32-36-35-23)34-27-20(13-33-38(27)26(25)30)15-6-9-22(31-12-15)19-4-2-3-5-21(19)29/h2-6,9,12-14,16-18H,7-8,10-11,30H2,1H3,(H,32,35,36)/t16?,17-,18?/m1/s1
InChIKeyNVXPTOJVWZGEMM-LXPRWKDFSA-N
MW587.64 g/mol
LogP3.25
Rot. Bonds5

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

[(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (PubChem CID 71128244) has the molecular formula C28H26FN9O3S and a molecular weight of 587.64 g/mol. Its IUPAC name is [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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[(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
PubChem CID71128244
Molecular FormulaC28H26FN9O3S
Molecular Weight587.64 g/mol
Exact Mass587.19
IUPAC Name[(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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(C2CC3CC[C@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C28H26FN9O3S/c1-42(40,41)25-24(16-10-17-7-8-18(11-16)37(17)28(39)23-14-32-36-35-23)34-27-20(13-33-38(27)26(25)30)15-6-9-22(31-12-15)19-4-2-3-5-21(19)29/h2-6,9,12-14,16-18H,7-8,10-11,30H2,1H3,(H,32,35,36)/t16?,17-,18?/m1/s1
InChIKeyNVXPTOJVWZGEMM-LXPRWKDFSA-N
XLogP3.25
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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 [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (CID 71128244) is [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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 [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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 [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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(C2CC3CC[C@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
What is the InChIKey of [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is NVXPTOJVWZGEMM-LXPRWKDFSA-N. The full InChI is InChI=1S/C28H26FN9O3S/c1-42(40,41)25-24(16-10-17-7-8-18(11-16)37(17)28(39)23-14-32-36-35-23)34-27-20(13-33-38(27)26(25)30)15-6-9-22(31-12-15)19-4-2-3-5-21(19)29/h2-6,9,12-14,16-18H,7-8,10-11,30H2,1H3,(H,32,35,36)/t16?,17-,18?/m1/s1.
What are the key properties of [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
[(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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 587.64 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-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 71128244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).