[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C24H24F3N9O4S — CID 67294959

IUPAC[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C24H24F3N9O4S/c1-41(39,40)18-17(12-6-13-3-4-14(7-12)35(13)23(38)21-30-10-31-34-21)33-22-15(9-32-36(22)20(18)28)11-2-5-16(29-8-11)19(37)24(25,26)27/h2,5,8-10,12-14,19,37H,3-4,6-7,28H2,1H3,(H,30,31,34)/t12?,13-,14+,19?
InChIKeyAPATUWLMWWXCCT-LHYKLLTFSA-N
MW591.58 g/mol
LogP2.04
Rot. Bonds5

About [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294959) has the molecular formula C24H24F3N9O4S and a molecular weight of 591.58 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67294959
Molecular FormulaC24H24F3N9O4S
Molecular Weight591.58 g/mol
Exact Mass591.16
IUPAC Name[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C24H24F3N9O4S/c1-41(39,40)18-17(12-6-13-3-4-14(7-12)35(13)23(38)21-30-10-31-34-21)33-22-15(9-32-36(22)20(18)28)11-2-5-16(29-8-11)19(37)24(25,26)27/h2,5,8-10,12-14,19,37H,3-4,6-7,28H2,1H3,(H,30,31,34)/t12?,13-,14+,19?
InChIKeyAPATUWLMWWXCCT-LHYKLLTFSA-N
XLogP2.04
TPSA185.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67294959) is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 APATUWLMWWXCCT-LHYKLLTFSA-N. The full InChI is InChI=1S/C24H24F3N9O4S/c1-41(39,40)18-17(12-6-13-3-4-14(7-12)35(13)23(38)21-30-10-31-34-21)33-22-15(9-32-36(22)20(18)28)11-2-5-16(29-8-11)19(37)24(25,26)27/h2,5,8-10,12-14,19,37H,3-4,6-7,28H2,1H3,(H,30,31,34)/t12?,13-,14+,19?.
What are the key properties of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 591.58 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[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 67294959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).