N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

C64H78F3N13O6 — CID 145220472

About N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220472) has the molecular formula C64H78F3N13O6 and a molecular weight of 1182.41 g/mol. Its IUPAC name is N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220472
• Molecular Formula: C64H78F3N13O6
• Molecular Weight: 1182.41 g/mol
• Exact Mass: 1181.62
• IUPAC Name: N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCc3ncc(CN(C)CCCC(=O)Nc4cc5c(cc4OCC)NCC(C#N)C5Nc4ccc(OCC5NCCCC5C)cc4C(F)(F)F)cc3C)c(C#N)c1)C(C#N)CN2
• InChI: InChI=1S/C64H78F3N13O6/c1-8-83-58-28-51-47(26-53(58)76-60(81)14-11-21-79(5)6)62(43(31-69)34-73-51)75-45-16-19-57(42(24-45)30-68)86-38-56-40(4)23-41(33-72-56)36-80(7)22-12-15-61(82)77-54-27-48-52(29-59(54)84-9-2)74-35-44(32-70)63(48)78-50-18-17-46(25-49(50)64(65,66)67)85-37-55-39(3)13-10-20-71-55/h16-19,23-29,33,39,43-44,55,62-63,71,73-75,78H,8-15,20-22,34-38H2,1-7H3,(H,76,81)(H,77,82)
• InChIKey: WDSIUPKMNDWZPM-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 246.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1182.41
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220472) is N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCc3ncc(CN(C)CCCC(=O)Nc4cc5c(cc4OCC)NCC(C#N)C5Nc4ccc(OCC5NCCCC5C)cc4C(F)(F)F)cc3C)c(C#N)c1)C(C#N)CN2.

What is the InChIKey of N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is WDSIUPKMNDWZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78F3N13O6/c1-8-83-58-28-51-47(26-53(58)76-60(81)14-11-21-79(5)6)62(43(31-69)34-73-51)75-45-16-19-57(42(24-45)30-68)86-38-56-40(4)23-41(33-72-56)36-80(7)22-12-15-61(82)77-54-27-48-52(29-59(54)84-9-2)74-35-44(32-70)63(48)78-50-18-17-46(25-49(50)64(65,66)67)85-37-55-39(3)13-10-20-71-55/h16-19,23-29,33,39,43-44,55,62-63,71,73-75,78H,8-15,20-22,34-38H2,1-7H3,(H,76,81)(H,77,82).

What are the key properties of N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 1182.41 g/mol, XLogP of 10.99, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-[3-cyano-4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[4-[(3-methylpiperidin-2-yl)methoxy]-2-(trifluoromethyl)anilino]-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methyl-2-pyridinyl]methoxy]anilino]-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).