[(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

C29H28FN9O3S — CID 67294530

IUPAC[(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1
InChIInChI=1S/C29H28FN9O3S/c1-15-34-27(37-36-15)29(40)38-18-8-9-19(38)12-17(11-18)24-25(43(2,41)42)26(31)39-28(35-24)21(14-33-39)16-7-10-23(32-13-16)20-5-3-4-6-22(20)30/h3-7,10,13-14,17-19H,8-9,11-12,31H2,1-2H3,(H,34,36,37)/t17?,18-,19+
InChIKeyKSLAPEZCLOVSDT-YQQQUEKLSA-N
MW601.67 g/mol
LogP3.56
Rot. Bonds5

About [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

[(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 67294530) has the molecular formula C29H28FN9O3S and a molecular weight of 601.67 g/mol. Its IUPAC name is [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID67294530
Molecular FormulaC29H28FN9O3S
Molecular Weight601.67 g/mol
Exact Mass601.20
IUPAC Name[(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1
InChIInChI=1S/C29H28FN9O3S/c1-15-34-27(37-36-15)29(40)38-18-8-9-19(38)12-17(11-18)24-25(43(2,41)42)26(31)39-28(35-24)21(14-33-39)16-7-10-23(32-13-16)20-5-3-4-6-22(20)30/h3-7,10,13-14,17-19H,8-9,11-12,31H2,1-2H3,(H,34,36,37)/t17?,18-,19+
InChIKeyKSLAPEZCLOVSDT-YQQQUEKLSA-N
XLogP3.56
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 67294530) is [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1.
What is the InChIKey of [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is KSLAPEZCLOVSDT-YQQQUEKLSA-N. The full InChI is InChI=1S/C29H28FN9O3S/c1-15-34-27(37-36-15)29(40)38-18-8-9-19(38)12-17(11-18)24-25(43(2,41)42)26(31)39-28(35-24)21(14-33-39)16-7-10-23(32-13-16)20-5-3-4-6-22(20)30/h3-7,10,13-14,17-19H,8-9,11-12,31H2,1-2H3,(H,34,36,37)/t17?,18-,19+.
What are the key properties of [(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(1R,5S)-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]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 601.67 g/mol, XLogP of 3.56, 5 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-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 67294530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).