[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

C29H27F2N9O3S — CID 77261253

IUPAC[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
SMILESCS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H27F2N9O3S/c1-44(42,43)26-25(15-8-17-4-5-18(9-15)39(17)29(41)23-11-24(32)38-37-23)36-28-20(13-35-40(28)27(26)33)14-2-7-22(34-12-14)19-6-3-16(30)10-21(19)31/h2-3,6-7,10-13,15,17-18H,4-5,8-9,33H2,1H3,(H3,32,37,38)
InChIKeyJCRFOAKQDLFQOO-UHFFFAOYSA-N
MW619.66 g/mol
LogP3.58
Rot. Bonds5

About [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

[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 (PubChem CID 77261253) has the molecular formula C29H27F2N9O3S and a molecular weight of 619.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID77261253
Molecular FormulaC29H27F2N9O3S
Molecular Weight619.66 g/mol
Exact Mass619.19
IUPAC Name[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
SMILESCS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C29H27F2N9O3S/c1-44(42,43)26-25(15-8-17-4-5-18(9-15)39(17)29(41)23-11-24(32)38-37-23)36-28-20(13-35-40(28)27(26)33)14-2-7-22(34-12-14)19-6-3-16(30)10-21(19)31/h2-3,6-7,10-13,15,17-18H,4-5,8-9,33H2,1H3,(H3,32,37,38)
InChIKeyJCRFOAKQDLFQOO-UHFFFAOYSA-N
XLogP3.58
TPSA178.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.
What is the InChIKey of [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?
The InChIKey is JCRFOAKQDLFQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N9O3S/c1-44(42,43)26-25(15-8-17-4-5-18(9-15)39(17)29(41)23-11-24(32)38-37-23)36-28-20(13-35-40(28)27(26)33)14-2-7-22(34-12-14)19-6-3-16(30)10-21(19)31/h2-3,6-7,10-13,15,17-18H,4-5,8-9,33H2,1H3,(H3,32,37,38).
What are the key properties of [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?
[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 has a molecular weight of 619.66 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 77261253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).