N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide

C29H33BrF2N4O4 — CID 143897098

IUPACN-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide
SMILES[H]/N=C/c1cc(O[C@H](c2ccc(OC)nc2)C(COC(C)(C)C)NC(=O)C(C)(F)F)ccc1Nc1cccc(Br)c1
InChIInChI=1S/C29H33BrF2N4O4/c1-28(2,3)39-17-24(36-27(37)29(4,31)32)26(18-9-12-25(38-5)34-16-18)40-22-10-11-23(19(13-22)15-33)35-21-8-6-7-20(30)14-21/h6-16,24,26,33,35H,17H2,1-5H3,(H,36,37)/b33-15+/t24?,26-/m1/s1
InChIKeyPSXYZIRBZAUUJG-ITWMZPIYSA-N
MW619.51 g/mol
LogP6.67
Rot. Bonds12

About N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide

N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide (PubChem CID 143897098) has the molecular formula C29H33BrF2N4O4 and a molecular weight of 619.51 g/mol. Its IUPAC name is N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide
PubChem CID143897098
Molecular FormulaC29H33BrF2N4O4
Molecular Weight619.51 g/mol
Exact Mass618.17
IUPAC NameN-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide
SMILES[H]/N=C/c1cc(O[C@H](c2ccc(OC)nc2)C(COC(C)(C)C)NC(=O)C(C)(F)F)ccc1Nc1cccc(Br)c1
InChIInChI=1S/C29H33BrF2N4O4/c1-28(2,3)39-17-24(36-27(37)29(4,31)32)26(18-9-12-25(38-5)34-16-18)40-22-10-11-23(19(13-22)15-33)35-21-8-6-7-20(30)14-21/h6-16,24,26,33,35H,17H2,1-5H3,(H,36,37)/b33-15+/t24?,26-/m1/s1
InChIKeyPSXYZIRBZAUUJG-ITWMZPIYSA-N
XLogP6.67
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.51
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
CID 143897058
3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide
CID 143897117
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
N-(1-amino-1-oxopropan-2-yl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
CID 143897063
(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine
CID 57432102
2-(3-chloroanilino)-2-(6-methoxy-3-pyridinyl)acetamide
CID 114937337
3-(3-bromophenyl)-3-(carbamoylamino)-N-(6-methoxy-3-pyridinyl)propanamide
CID 24635207
[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium
CID 143701105
2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide
CID 143897084
3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 142348418
2-(3-ethoxycarbonylanilino)-2-(6-methoxy-3-pyridinyl)acetic acid
CID 58556988
N-(3-bromophenyl)-2-[(6-methoxy-3-pyridinyl)methylamino]acetamide
CID 62989587

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide (CID 143897098) is N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide is [H]/N=C/c1cc(O[C@H](c2ccc(OC)nc2)C(COC(C)(C)C)NC(=O)C(C)(F)F)ccc1Nc1cccc(Br)c1.
What is the InChIKey of N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide?
The InChIKey is PSXYZIRBZAUUJG-ITWMZPIYSA-N. The full InChI is InChI=1S/C29H33BrF2N4O4/c1-28(2,3)39-17-24(36-27(37)29(4,31)32)26(18-9-12-25(38-5)34-16-18)40-22-10-11-23(19(13-22)15-33)35-21-8-6-7-20(30)14-21/h6-16,24,26,33,35H,17H2,1-5H3,(H,36,37)/b33-15+/t24?,26-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide?
N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide has a molecular weight of 619.51 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(3-bromoanilino)-3-methanimidoylphenoxy]-1-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 143897098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).