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

C24H25FN8O3S — CID 71128235

IUPAC[(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(F)cc3)cnn2c1N
InChIInChI=1S/C24H25FN8O3S/c1-37(35,36)21-20(29-23-17(11-28-33(23)22(21)27)12-2-4-14(25)5-3-12)13-8-15-6-7-16(9-13)32(15)24(34)18-10-19(26)31-30-18/h2-5,10-11,13,15-16H,6-9,27H2,1H3,(H3,26,30,31)/t13?,15-,16+
InChIKeyGRQZJRWEQFTRKC-VHRNVKJDSA-N
MW524.58 g/mol
LogP2.38
Rot. Bonds4

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

[(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone (PubChem CID 71128235) has the molecular formula C24H25FN8O3S and a molecular weight of 524.58 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
PubChem CID71128235
Molecular FormulaC24H25FN8O3S
Molecular Weight524.58 g/mol
Exact Mass524.18
IUPAC Name[(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(F)cc3)cnn2c1N
InChIInChI=1S/C24H25FN8O3S/c1-37(35,36)21-20(29-23-17(11-28-33(23)22(21)27)12-2-4-14(25)5-3-12)13-8-15-6-7-16(9-13)32(15)24(34)18-10-19(26)31-30-18/h2-5,10-11,13,15-16H,6-9,27H2,1H3,(H3,26,30,31)/t13?,15-,16+
InChIKeyGRQZJRWEQFTRKC-VHRNVKJDSA-N
XLogP2.38
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[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]-(3-amino-1H-pyrazol-5-yl)methanone
CID 77261253
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-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 67294979
[(1R,5S)-3-[7-amino-3-[6-(3,4-difluorophenyl)-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 71115552
1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 87343723
[(1R,5R)-3-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-6-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 53339631
[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 118629384
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294407
[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 71115811
[(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
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
CID 67294848
[(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidin-1-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 71136326
[3-[7-amino-3-[6-(2,6-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
CID 71115792

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone (CID 71128235) is [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(F)cc3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
The InChIKey is GRQZJRWEQFTRKC-VHRNVKJDSA-N. The full InChI is InChI=1S/C24H25FN8O3S/c1-37(35,36)21-20(29-23-17(11-28-33(23)22(21)27)12-2-4-14(25)5-3-12)13-8-15-6-7-16(9-13)32(15)24(34)18-10-19(26)31-30-18/h2-5,10-11,13,15-16H,6-9,27H2,1H3,(H3,26,30,31)/t13?,15-,16+.
What are the key properties of [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone has a molecular weight of 524.58 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-(4-fluorophenyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 71128235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).