4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile

C28H25FN6O — CID 135339712

IUPAC4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
SMILESCc1cnn2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)cnc12
InChIInChI=1S/C28H25FN6O/c1-16-13-33-34-15-20(14-32-27(16)34)24-7-4-18(8-25(24)17-2-3-19(12-30)26(29)9-17)28(36)35-22-5-6-23(35)11-21(31)10-22/h2-4,7-9,13-15,21-23H,5-6,10-11,31H2,1H3/t21?,22-,23+
InChIKeyZSCDUFROAANDAQ-NOTZXAQLSA-N
MW480.55 g/mol
LogP4.48
Rot. Bonds3

About 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339712) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339712
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
SMILESCc1cnn2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)cnc12
InChIInChI=1S/C28H25FN6O/c1-16-13-33-34-15-20(14-32-27(16)34)24-7-4-18(8-25(24)17-2-3-19(12-30)26(29)9-17)28(36)35-22-5-6-23(35)11-21(31)10-22/h2-4,7-9,13-15,21-23H,5-6,10-11,31H2,1H3/t21?,22-,23+
InChIKeyZSCDUFROAANDAQ-NOTZXAQLSA-N
XLogP4.48
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile (CID 135339712) is 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile is Cc1cnn2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)cnc12.
What is the InChIKey of 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is ZSCDUFROAANDAQ-NOTZXAQLSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-16-13-33-34-15-20(14-32-27(16)34)24-7-4-18(8-25(24)17-2-3-19(12-30)26(29)9-17)28(36)35-22-5-6-23(35)11-21(31)10-22/h2-4,7-9,13-15,21-23H,5-6,10-11,31H2,1H3/t21?,22-,23+.
What are the key properties of 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 480.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).