3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide

C21H28BrF3N8 — CID 144554961

IUPAC3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide
SMILESC/N=C(\N)C(Br)=C(N)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCNC)CC1
InChIInChI=1S/C21H28BrF3N8/c1-28-7-10-33-12-15(14-3-6-30-16(11-14)21(23,24)25)31-20(33)13-4-8-32(9-5-13)19(27)17(22)18(26)29-2/h3,6,11-13,28H,4-5,7-10,27H2,1-2H3,(H2,26,29)
InChIKeyBGJTWOJMFBCODH-UHFFFAOYSA-N
MW529.41 g/mol
LogP2.87
Rot. Bonds7

About 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide

3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide (PubChem CID 144554961) has the molecular formula C21H28BrF3N8 and a molecular weight of 529.41 g/mol. Its IUPAC name is 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide.

Molecular Properties

Compound Name3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide
PubChem CID144554961
Molecular FormulaC21H28BrF3N8
Molecular Weight529.41 g/mol
Exact Mass528.16
IUPAC Name3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide
SMILESC/N=C(\N)C(Br)=C(N)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCNC)CC1
InChIInChI=1S/C21H28BrF3N8/c1-28-7-10-33-12-15(14-3-6-30-16(11-14)21(23,24)25)31-20(33)13-4-8-32(9-5-13)19(27)17(22)18(26)29-2/h3,6,11-13,28H,4-5,7-10,27H2,1-2H3,(H2,26,29)
InChIKeyBGJTWOJMFBCODH-UHFFFAOYSA-N
XLogP2.87
TPSA110.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?
The IUPAC name of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide (CID 144554961) is 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide.
What is the SMILES notation for 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?
The canonical SMILES for 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide is C/N=C(\N)C(Br)=C(N)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCNC)CC1.
What is the InChIKey of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?
The InChIKey is BGJTWOJMFBCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF3N8/c1-28-7-10-33-12-15(14-3-6-30-16(11-14)21(23,24)25)31-20(33)13-4-8-32(9-5-13)19(27)17(22)18(26)29-2/h3,6,11-13,28H,4-5,7-10,27H2,1-2H3,(H2,26,29).
What are the key properties of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?
3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide has a molecular weight of 529.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide is sourced from PubChem (CID 144554961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).