4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile

C21H19BrFIN6O — CID 118003153

IUPAC4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(-c2c(CN3CC3Br)nn(C)c2C#N)cnc1N)c1cc(F)ccc1I
InChIInChI=1S/C21H19BrFIN6O/c1-11(14-6-13(23)3-4-15(14)24)31-18-5-12(8-27-21(18)26)20-16(9-30-10-19(30)22)28-29(2)17(20)7-25/h3-6,8,11,19H,9-10H2,1-2H3,(H2,26,27)/t11-,19?,30?/m1/s1
InChIKeyPABZSNSLFLFUAO-MKEZJVPRSA-N
MW597.23 g/mol
LogP4.36
Rot. Bonds6

About 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile

4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 118003153) has the molecular formula C21H19BrFIN6O and a molecular weight of 597.23 g/mol. Its IUPAC name is 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile
PubChem CID118003153
Molecular FormulaC21H19BrFIN6O
Molecular Weight597.23 g/mol
Exact Mass595.98
IUPAC Name4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(-c2c(CN3CC3Br)nn(C)c2C#N)cnc1N)c1cc(F)ccc1I
InChIInChI=1S/C21H19BrFIN6O/c1-11(14-6-13(23)3-4-15(14)24)31-18-5-12(8-27-21(18)26)20-16(9-30-10-19(30)22)28-29(2)17(20)7-25/h3-6,8,11,19H,9-10H2,1-2H3,(H2,26,27)/t11-,19?,30?/m1/s1
InChIKeyPABZSNSLFLFUAO-MKEZJVPRSA-N
XLogP4.36
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.23
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile (CID 118003153) is 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile is C[C@@H](Oc1cc(-c2c(CN3CC3Br)nn(C)c2C#N)cnc1N)c1cc(F)ccc1I.
What is the InChIKey of 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is PABZSNSLFLFUAO-MKEZJVPRSA-N. The full InChI is InChI=1S/C21H19BrFIN6O/c1-11(14-6-13(23)3-4-15(14)24)31-18-5-12(8-27-21(18)26)20-16(9-30-10-19(30)22)28-29(2)17(20)7-25/h3-6,8,11,19H,9-10H2,1-2H3,(H2,26,27)/t11-,19?,30?/m1/s1.
What are the key properties of 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile?
4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 597.23 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]-3-pyridinyl]-3-[(2-bromoaziridin-1-yl)methyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 118003153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).