3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile

C25H26BrFN6 — CID 174045145

IUPAC3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile
SMILESCCn1nc(C/C(C=CN)=N/c2ccc(F)cc2[C@@H](C)Cc2cc(Br)cnc2C)cc1C#N
InChIInChI=1S/C25H26BrFN6/c1-4-33-23(14-29)13-22(32-33)12-21(7-8-28)31-25-6-5-20(27)11-24(25)16(2)9-18-10-19(26)15-30-17(18)3/h5-8,10-11,13,15-16H,4,9,12,28H2,1-3H3/b8-7?,31-21+/t16-/m0/s1
InChIKeyMJWAJNJJXQRDEO-KJSMAWBVSA-N
MW509.43 g/mol
LogP5.51
Rot. Bonds8

About 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile

3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile (PubChem CID 174045145) has the molecular formula C25H26BrFN6 and a molecular weight of 509.43 g/mol. Its IUPAC name is 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile
PubChem CID174045145
Molecular FormulaC25H26BrFN6
Molecular Weight509.43 g/mol
Exact Mass508.14
IUPAC Name3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile
SMILESCCn1nc(C/C(C=CN)=N/c2ccc(F)cc2[C@@H](C)Cc2cc(Br)cnc2C)cc1C#N
InChIInChI=1S/C25H26BrFN6/c1-4-33-23(14-29)13-22(32-33)12-21(7-8-28)31-25-6-5-20(27)11-24(25)16(2)9-18-10-19(26)15-30-17(18)3/h5-8,10-11,13,15-16H,4,9,12,28H2,1-3H3/b8-7?,31-21+/t16-/m0/s1
InChIKeyMJWAJNJJXQRDEO-KJSMAWBVSA-N
XLogP5.51
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile?
The IUPAC name of 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile (CID 174045145) is 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile is CCn1nc(C/C(C=CN)=N/c2ccc(F)cc2[C@@H](C)Cc2cc(Br)cnc2C)cc1C#N.
What is the InChIKey of 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile?
The InChIKey is MJWAJNJJXQRDEO-KJSMAWBVSA-N. The full InChI is InChI=1S/C25H26BrFN6/c1-4-33-23(14-29)13-22(32-33)12-21(7-8-28)31-25-6-5-20(27)11-24(25)16(2)9-18-10-19(26)15-30-17(18)3/h5-8,10-11,13,15-16H,4,9,12,28H2,1-3H3/b8-7?,31-21+/t16-/m0/s1.
What are the key properties of 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile?
3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile has a molecular weight of 509.43 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[2-[(2S)-1-(5-bromo-2-methyl-3-pyridinyl)propan-2-yl]-4-fluorophenyl]iminobut-3-enyl]-1-ethylpyrazole-5-carbonitrile is sourced from PubChem (CID 174045145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).