[(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C28H25BrFN9O2 — CID 67294416

IUPAC[(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C28H25BrFN9O2/c1-41-22-7-3-14(10-20(22)30)21-6-2-15(11-32-21)19-12-35-39-25(31)23(29)24(36-27(19)39)16-8-17-4-5-18(9-16)38(17)28(40)26-33-13-34-37-26/h2-3,6-7,10-13,16-18H,4-5,8-9,31H2,1H3,(H,33,34,37)/t16?,17-,18+
InChIKeyHSOJSAUZOLAPLS-AYHJJNSGSA-N
MW618.47 g/mol
LogP4.62
Rot. Bonds5

About [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294416) has the molecular formula C28H25BrFN9O2 and a molecular weight of 618.47 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67294416
Molecular FormulaC28H25BrFN9O2
Molecular Weight618.47 g/mol
Exact Mass617.13
IUPAC Name[(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C28H25BrFN9O2/c1-41-22-7-3-14(10-20(22)30)21-6-2-15(11-32-21)19-12-35-39-25(31)23(29)24(36-27(19)39)16-8-17-4-5-18(9-16)38(17)28(40)26-33-13-34-37-26/h2-3,6-7,10-13,16-18H,4-5,8-9,31H2,1H3,(H,33,34,37)/t16?,17-,18+
InChIKeyHSOJSAUZOLAPLS-AYHJJNSGSA-N
XLogP4.62
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67294416) is [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F.
What is the InChIKey of [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is HSOJSAUZOLAPLS-AYHJJNSGSA-N. The full InChI is InChI=1S/C28H25BrFN9O2/c1-41-22-7-3-14(10-20(22)30)21-6-2-15(11-32-21)19-12-35-39-25(31)23(29)24(36-27(19)39)16-8-17-4-5-18(9-16)38(17)28(40)26-33-13-34-37-26/h2-3,6-7,10-13,16-18H,4-5,8-9,31H2,1H3,(H,33,34,37)/t16?,17-,18+.
What are the key properties of [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 618.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67294416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).