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

C29H28FN9O4S — CID 71115782

IUPAC[3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1
InChIInChI=1S/C29H28FN9O4S/c1-43-19-6-7-20(22(30)11-19)23-8-3-15(12-32-23)21-13-35-39-26(31)25(44(2,41)42)24(36-28(21)39)16-9-17-4-5-18(10-16)38(17)29(40)27-33-14-34-37-27/h3,6-8,11-14,16-18H,4-5,9-10,31H2,1-2H3,(H,33,34,37)
InChIKeyANEUAWRLBKIDSQ-UHFFFAOYSA-N
MW617.67 g/mol
LogP3.26
Rot. Bonds6

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

[3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71115782) has the molecular formula C29H28FN9O4S and a molecular weight of 617.67 g/mol. Its IUPAC name is [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71115782
Molecular FormulaC29H28FN9O4S
Molecular Weight617.67 g/mol
Exact Mass617.20
IUPAC Name[3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1
InChIInChI=1S/C29H28FN9O4S/c1-43-19-6-7-20(22(30)11-19)23-8-3-15(12-32-23)21-13-35-39-26(31)25(44(2,41)42)24(36-28(21)39)16-9-17-4-5-18(10-16)38(17)29(40)27-33-14-34-37-27/h3,6-8,11-14,16-18H,4-5,9-10,31H2,1-2H3,(H,33,34,37)
InChIKeyANEUAWRLBKIDSQ-UHFFFAOYSA-N
XLogP3.26
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71115782) is [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1.
What is the InChIKey of [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ANEUAWRLBKIDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O4S/c1-43-19-6-7-20(22(30)11-19)23-8-3-15(12-32-23)21-13-35-39-26(31)25(44(2,41)42)24(36-28(21)39)16-9-17-4-5-18(10-16)38(17)29(40)27-33-14-34-37-27/h3,6-8,11-14,16-18H,4-5,9-10,31H2,1-2H3,(H,33,34,37).
What are the key properties of [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 617.67 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).