4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C34H33ClF4N4O3 — CID 169264798

About 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169264798) has the molecular formula C34H33ClF4N4O3 and a molecular weight of 657.11 g/mol. Its IUPAC name is 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
• PubChem CID: 169264798
• Molecular Formula: C34H33ClF4N4O3
• Molecular Weight: 657.11 g/mol
• Exact Mass: 656.22
• IUPAC Name: 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2nc(-c3cc(Cl)c(F)cc3F)c(F)c(C(C)(C)O)c2F)C2C=CC=CC2)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C34H33ClF4N4O3/c1-34(2,45)27-28(38)31(21-13-23(35)25(37)14-24(21)36)43-32(29(27)39)22(17-7-5-4-6-8-17)16-42-33(44)18-11-19(15-41-20-9-10-20)30(40)26(12-18)46-3/h4-7,11-15,17,20,22,45H,8-10,16,40H2,1-3H3,(H,42,44)/b41-15+
• InChIKey: BVCQPNVLXIPEKC-YAHFTTOKSA-N
• XLogP: 7.00
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.11
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

The IUPAC name of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169264798) is 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

What is the SMILES notation for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

The canonical SMILES for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NCC(c2nc(-c3cc(Cl)c(F)cc3F)c(F)c(C(C)(C)O)c2F)C2C=CC=CC2)cc(/C=N/C2CC2)c1N.

What is the InChIKey of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

The InChIKey is BVCQPNVLXIPEKC-YAHFTTOKSA-N. The full InChI is InChI=1S/C34H33ClF4N4O3/c1-34(2,45)27-28(38)31(21-13-23(35)25(37)14-24(21)36)43-32(29(27)39)22(17-7-5-4-6-8-17)16-42-33(44)18-11-19(15-41-20-9-10-20)30(40)26(12-18)46-3/h4-7,11-15,17,20,22,45H,8-10,16,40H2,1-3H3,(H,42,44)/b41-15+.

What are the key properties of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 657.11 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169264798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).