1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H27FN8O2 — CID 71115702

IUPAC1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C30H27FN8O2/c1-16(40)26-27(19-12-21-7-8-22(13-19)38(21)30(41)25-10-11-34-37-25)36-29-23(15-35-39(29)28(26)32)18-4-9-24(33-14-18)17-2-5-20(31)6-3-17/h2-6,9-11,14-15,19,21-22H,7-8,12-13,32H2,1H3,(H,34,37)/t19?,21-,22+
InChIKeyXLACBEXVBHJVKA-XDNSSPFJSA-N
MW550.60 g/mol
LogP4.66
Rot. Bonds5

About 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71115702) has the molecular formula C30H27FN8O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71115702
Molecular FormulaC30H27FN8O2
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC Name1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C30H27FN8O2/c1-16(40)26-27(19-12-21-7-8-22(13-19)38(21)30(41)25-10-11-34-37-25)36-29-23(15-35-39(29)28(26)32)18-4-9-24(33-14-18)17-2-5-20(31)6-3-17/h2-6,9-11,14-15,19,21-22H,7-8,12-13,32H2,1H3,(H,34,37)/t19?,21-,22+
InChIKeyXLACBEXVBHJVKA-XDNSSPFJSA-N
XLogP4.66
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71115702) is 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is XLACBEXVBHJVKA-XDNSSPFJSA-N. The full InChI is InChI=1S/C30H27FN8O2/c1-16(40)26-27(19-12-21-7-8-22(13-19)38(21)30(41)25-10-11-34-37-25)36-29-23(15-35-39(29)28(26)32)18-4-9-24(33-14-18)17-2-5-20(31)6-3-17/h2-6,9-11,14-15,19,21-22H,7-8,12-13,32H2,1H3,(H,34,37)/t19?,21-,22+.
What are the key properties of 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 550.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71115702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).