(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C26H26FN7O3S — CID 67294438

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]octane-8-carboxamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C26H26FN7O3S/c1-38(36,37)23-22(15-10-16-7-8-17(11-15)33(16)26(29)35)32-25-19(13-31-34(25)24(23)28)14-6-9-21(30-12-14)18-4-2-3-5-20(18)27/h2-6,9,12-13,15-17H,7-8,10-11,28H2,1H3,(H2,29,35)/t15?,16-,17+
InChIKeyFPPUDZYXEDNXRB-ALOPSCKCSA-N
MW535.61 g/mol
LogP3.37
Rot. Bonds4

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]octane-8-carboxamide

(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 67294438) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 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]octane-8-carboxamide.

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]octane-8-carboxamide
PubChem CID67294438
Molecular FormulaC26H26FN7O3S
Molecular Weight535.61 g/mol
Exact Mass535.18
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]octane-8-carboxamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C26H26FN7O3S/c1-38(36,37)23-22(15-10-16-7-8-17(11-15)33(16)26(29)35)32-25-19(13-31-34(25)24(23)28)14-6-9-21(30-12-14)18-4-2-3-5-20(18)27/h2-6,9,12-13,15-17H,7-8,10-11,28H2,1H3,(H2,29,35)/t15?,16-,17+
InChIKeyFPPUDZYXEDNXRB-ALOPSCKCSA-N
XLogP3.37
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]octane-8-carboxamide?
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]octane-8-carboxamide (CID 67294438) 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]octane-8-carboxamide.
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]octane-8-carboxamide?
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]octane-8-carboxamide is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
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]octane-8-carboxamide?
The InChIKey is FPPUDZYXEDNXRB-ALOPSCKCSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-38(36,37)23-22(15-10-16-7-8-17(11-15)33(16)26(29)35)32-25-19(13-31-34(25)24(23)28)14-6-9-21(30-12-14)18-4-2-3-5-20(18)27/h2-6,9,12-13,15-17H,7-8,10-11,28H2,1H3,(H2,29,35)/t15?,16-,17+.
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]octane-8-carboxamide?
(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]octane-8-carboxamide is sourced from PubChem (CID 67294438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).