3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile

C23H22BrFN6O2 — CID 156705850

IUPAC3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCCC1c1cc(C#N)n(C)n1
InChIInChI=1S/C23H22BrFN6O2/c1-13(33-21-8-14(24)12-28-22(21)27)18-9-15(25)5-6-17(18)23(32)31-7-3-4-20(31)19-10-16(11-26)30(2)29-19/h5-6,8-10,12-13,20H,3-4,7H2,1-2H3,(H2,27,28)/t13-,20?/m1/s1
InChIKeySKVAUGKXDBWOFU-CRIUFTBBSA-N
MW513.37 g/mol
LogP4.29
Rot. Bonds5

About 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile

3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 156705850) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile
PubChem CID156705850
Molecular FormulaC23H22BrFN6O2
Molecular Weight513.37 g/mol
Exact Mass512.10
IUPAC Name3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCCC1c1cc(C#N)n(C)n1
InChIInChI=1S/C23H22BrFN6O2/c1-13(33-21-8-14(24)12-28-22(21)27)18-9-15(25)5-6-17(18)23(32)31-7-3-4-20(31)19-10-16(11-26)30(2)29-19/h5-6,8-10,12-13,20H,3-4,7H2,1-2H3,(H2,27,28)/t13-,20?/m1/s1
InChIKeySKVAUGKXDBWOFU-CRIUFTBBSA-N
XLogP4.29
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile (CID 156705850) is 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile is C[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCCC1c1cc(C#N)n(C)n1.
What is the InChIKey of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is SKVAUGKXDBWOFU-CRIUFTBBSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c1-13(33-21-8-14(24)12-28-22(21)27)18-9-15(25)5-6-17(18)23(32)31-7-3-4-20(31)19-10-16(11-26)30(2)29-19/h5-6,8-10,12-13,20H,3-4,7H2,1-2H3,(H2,27,28)/t13-,20?/m1/s1.
What are the key properties of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 513.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 156705850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).