[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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

C29H27F2N9O3S — CID 67294919

IUPAC[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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(-c6ccc(F)cc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1
InChIInChI=1S/C29H27F2N9O3S/c1-14-35-27(38-37-14)29(41)39-18-5-6-19(39)10-16(9-18)24-25(44(2,42)43)26(32)40-28(36-24)21(13-34-40)15-3-8-23(33-12-15)20-7-4-17(30)11-22(20)31/h3-4,7-8,11-13,16,18-19H,5-6,9-10,32H2,1-2H3,(H,35,37,38)/t16?,18-,19+
InChIKeyCFEUVZSPNVHNQQ-JLYLLQBASA-N
MW619.66 g/mol
LogP3.70
Rot. Bonds5

About [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 67294919) has the molecular formula C29H27F2N9O3S and a molecular weight of 619.66 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 CID67294919
Molecular FormulaC29H27F2N9O3S
Molecular Weight619.66 g/mol
Exact Mass619.19
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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(-c6ccc(F)cc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1
InChIInChI=1S/C29H27F2N9O3S/c1-14-35-27(38-37-14)29(41)39-18-5-6-19(39)10-16(9-18)24-25(44(2,42)43)26(32)40-28(36-24)21(13-34-40)15-3-8-23(33-12-15)20-7-4-17(30)11-22(20)31/h3-4,7-8,11-13,16,18-19H,5-6,9-10,32H2,1-2H3,(H,35,37,38)/t16?,18-,19+
InChIKeyCFEUVZSPNVHNQQ-JLYLLQBASA-N
XLogP3.70
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 67294919) is [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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(-c6ccc(F)cc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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 CFEUVZSPNVHNQQ-JLYLLQBASA-N. The full InChI is InChI=1S/C29H27F2N9O3S/c1-14-35-27(38-37-14)29(41)39-18-5-6-19(39)10-16(9-18)24-25(44(2,42)43)26(32)40-28(36-24)21(13-34-40)15-3-8-23(33-12-15)20-7-4-17(30)11-22(20)31/h3-4,7-8,11-13,16,18-19H,5-6,9-10,32H2,1-2H3,(H,35,37,38)/t16?,18-,19+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 619.66 g/mol, XLogP of 3.70, 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-(2,4-difluorophenyl)-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 67294919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).