4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H29F3N6O3 — CID 139474593

About 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 139474593) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 139474593
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=N/C=C(/COC)n1c([C@@H]2CCCN2C(=O)C#CC)nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c1C
• InChI: InChI=1S/C30H29F3N6O3/c1-5-7-26(40)38-15-6-8-24(38)28-37-27(19(2)39(28)23(17-34-3)18-42-4)20-9-11-21(12-10-20)29(41)36-25-16-22(13-14-35-25)30(31,32)33/h9-14,16-17,24H,3,6,8,15,18H2,1-2,4H3,(H,35,36,41)/b23-17-/t24-/m0/s1
• InChIKey: SGCJROAHIWNDGY-PSJJOBAMSA-N
• XLogP: 5.36
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 139474593) is 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=N/C=C(/COC)n1c([C@@H]2CCCN2C(=O)C#CC)nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c1C.

What is the InChIKey of 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is SGCJROAHIWNDGY-PSJJOBAMSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-5-7-26(40)38-15-6-8-24(38)28-37-27(19(2)39(28)23(17-34-3)18-42-4)20-9-11-21(12-10-20)29(41)36-25-16-22(13-14-35-25)30(31,32)33/h9-14,16-17,24H,3,6,8,15,18H2,1-2,4H3,(H,35,36,41)/b23-17-/t24-/m0/s1.

What are the key properties of 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-1-[(Z)-3-methoxy-1-(methylideneamino)prop-1-en-2-yl]-5-methylimidazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 139474593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).