4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide

C32H35F3N4O3 — CID 156896027

About 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide

4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (PubChem CID 156896027) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• PubChem CID: 156896027
• Molecular Formula: C32H35F3N4O3
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.27
• IUPAC Name: 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2nc(-c3ccc(F)cc3)c(F)c(C(C)(C)O)c2F)C2CC2)cc(/C=C(\N)C2CC2)c1N
• InChI: InChI=1S/C32H35F3N4O3/c1-32(2,41)25-26(34)29(18-8-10-21(33)11-9-18)39-30(27(25)35)22(16-4-5-16)15-38-31(40)20-12-19(13-23(36)17-6-7-17)28(37)24(14-20)42-3/h8-14,16-17,22,41H,4-7,15,36-37H2,1-3H3,(H,38,40)/b23-13-
• InChIKey: JRNBIHOYJKJFLN-QRVIBDJDSA-N
• XLogP: 5.62
• TPSA: 123.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

The IUPAC name of 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (CID 156896027) is 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide.

What is the SMILES notation for 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

The canonical SMILES for 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2nc(-c3ccc(F)cc3)c(F)c(C(C)(C)O)c2F)C2CC2)cc(/C=C(\N)C2CC2)c1N.

What is the InChIKey of 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

The InChIKey is JRNBIHOYJKJFLN-QRVIBDJDSA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-32(2,41)25-26(34)29(18-8-10-21(33)11-9-18)39-30(27(25)35)22(16-4-5-16)15-38-31(40)20-12-19(13-23(36)17-6-7-17)28(37)24(14-20)42-3/h8-14,16-17,22,41H,4-7,15,36-37H2,1-3H3,(H,38,40)/b23-13-.

What are the key properties of 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide has a molecular weight of 580.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 156896027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).