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

C28H30FN7O3S — CID 67294458

IUPAC(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5F)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C28H30FN7O3S/c1-3-31-28(37)35-18-9-10-19(35)13-17(12-18)24-25(40(2,38)39)26(30)36-27(34-24)21(15-33-36)16-8-11-23(32-14-16)20-6-4-5-7-22(20)29/h4-8,11,14-15,17-19H,3,9-10,12-13,30H2,1-2H3,(H,31,37)/t17?,18-,19+
InChIKeyLWFZEKZGTWJKML-YQQQUEKLSA-N
MW563.66 g/mol
LogP4.02
Rot. Bonds5

About (1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-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]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 67294458) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 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]-N-ethyl-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]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID67294458
Molecular FormulaC28H30FN7O3S
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC Name(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5F)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C28H30FN7O3S/c1-3-31-28(37)35-18-9-10-19(35)13-17(12-18)24-25(40(2,38)39)26(30)36-27(34-24)21(15-33-36)16-8-11-23(32-14-16)20-6-4-5-7-22(20)29/h4-8,11,14-15,17-19H,3,9-10,12-13,30H2,1-2H3,(H,31,37)/t17?,18-,19+
InChIKeyLWFZEKZGTWJKML-YQQQUEKLSA-N
XLogP4.02
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.02
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]-N-ethyl-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]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 67294458) is (1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-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]-N-ethyl-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]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is CCNC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5F)nc4)cnn3c(N)c1S(C)(=O)=O)C2.
What is the InChIKey of (1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is LWFZEKZGTWJKML-YQQQUEKLSA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-3-31-28(37)35-18-9-10-19(35)13-17(12-18)24-25(40(2,38)39)26(30)36-27(34-24)21(15-33-36)16-8-11-23(32-14-16)20-6-4-5-7-22(20)29/h4-8,11,14-15,17-19H,3,9-10,12-13,30H2,1-2H3,(H,31,37)/t17?,18-,19+.
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]-N-ethyl-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]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 4.02, 5 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]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 67294458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).