5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C50H59F6N15O6 — CID 91348056

About 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 91348056) has the molecular formula C50H59F6N15O6 and a molecular weight of 1080.11 g/mol. Its IUPAC name is 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 91348056
• Molecular Formula: C50H59F6N15O6
• Molecular Weight: 1080.11 g/mol
• Exact Mass: 1079.47
• IUPAC Name: 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: [H]/N=C(\CN(N)c1cc(C(=O)Nc2cc(CO)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(CCc2ncc(C(=O)Nc3cc(C(F)(F)F)cc(CN(C)CCOC)c3OC)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)c1C
• InChI: InChI=1S/C50H59F6N15O6/c1-27-43(15-30(19-61-27)47(73)65-35-14-33(26-72)45(76-7)38(18-35)50(54,55)56)69(59)24-40(58)37-22-64-71(29(37)3)10-9-41-44(70(60)25-39(57)36-21-63-68(5)28(36)2)16-31(20-62-41)48(74)66-42-17-34(49(51,52)53)13-32(46(42)77-8)23-67(4)11-12-75-6/h13-22,57-58,72H,9-12,23-26,59-60H2,1-8H3,(H,65,73)(H,66,74)/b57-39-,58-40+
• InChIKey: OTEZRVLWXPTDST-QKWOSFRISA-N
• XLogP: 6.20
• TPSA: 277.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.11
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 91348056) is 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(\CN(N)c1cc(C(=O)Nc2cc(CO)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(CCc2ncc(C(=O)Nc3cc(C(F)(F)F)cc(CN(C)CCOC)c3OC)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)c1C.

What is the InChIKey of 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is OTEZRVLWXPTDST-QKWOSFRISA-N. The full InChI is InChI=1S/C50H59F6N15O6/c1-27-43(15-30(19-61-27)47(73)65-35-14-33(26-72)45(76-7)38(18-35)50(54,55)56)69(59)24-40(58)37-22-64-71(29(37)3)10-9-41-44(70(60)25-39(57)36-21-63-68(5)28(36)2)16-31(20-62-41)48(74)66-42-17-34(49(51,52)53)13-32(46(42)77-8)23-67(4)11-12-75-6/h13-22,57-58,72H,9-12,23-26,59-60H2,1-8H3,(H,65,73)(H,66,74)/b57-39-,58-40+.

What are the key properties of 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 1080.11 g/mol, XLogP of 6.20, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[2-[1-[2-[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-2-iminoethyl]amino]-N-[3-(hydroxymethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91348056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).