(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]octane-8-carboxamide

C26H25F2N7O3S — CID 67294696

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]octane-8-carboxamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C26H25F2N7O3S/c1-39(37,38)23-22(14-8-16-4-5-17(9-14)34(16)26(30)36)33-25-19(12-32-35(25)24(23)29)13-2-7-21(31-11-13)18-6-3-15(27)10-20(18)28/h2-3,6-7,10-12,14,16-17H,4-5,8-9,29H2,1H3,(H2,30,36)/t14?,16-,17+
InChIKeyGQVLNCPNMNWLGP-ZXFUBFMLSA-N
MW553.60 g/mol
LogP3.51
Rot. Bonds4

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]octane-8-carboxamide

(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]octane-8-carboxamide (PubChem CID 67294696) has the molecular formula C26H25F2N7O3S and a molecular weight of 553.60 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]octane-8-carboxamide.

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]octane-8-carboxamide
PubChem CID67294696
Molecular FormulaC26H25F2N7O3S
Molecular Weight553.60 g/mol
Exact Mass553.17
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]octane-8-carboxamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C26H25F2N7O3S/c1-39(37,38)23-22(14-8-16-4-5-17(9-14)34(16)26(30)36)33-25-19(12-32-35(25)24(23)29)13-2-7-21(31-11-13)18-6-3-15(27)10-20(18)28/h2-3,6-7,10-12,14,16-17H,4-5,8-9,29H2,1H3,(H2,30,36)/t14?,16-,17+
InChIKeyGQVLNCPNMNWLGP-ZXFUBFMLSA-N
XLogP3.51
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 53.51
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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 67294696) 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]octane-8-carboxamide.
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]octane-8-carboxamide?
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]octane-8-carboxamide is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.
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]octane-8-carboxamide?
The InChIKey is GQVLNCPNMNWLGP-ZXFUBFMLSA-N. The full InChI is InChI=1S/C26H25F2N7O3S/c1-39(37,38)23-22(14-8-16-4-5-17(9-14)34(16)26(30)36)33-25-19(12-32-35(25)24(23)29)13-2-7-21(31-11-13)18-6-3-15(27)10-20(18)28/h2-3,6-7,10-12,14,16-17H,4-5,8-9,29H2,1H3,(H2,30,36)/t14?,16-,17+.
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]octane-8-carboxamide?
(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]octane-8-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 3.51, 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-(2,4-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 67294696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).