N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C51H66Cl2F3N11O6 — CID 171638661

About N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171638661) has the molecular formula C51H66Cl2F3N11O6 and a molecular weight of 1057.06 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 171638661
• Molecular Formula: C51H66Cl2F3N11O6
• Molecular Weight: 1057.06 g/mol
• Exact Mass: 1055.45
• IUPAC Name: N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCN(N)/C=C(\N)CCCC(=O)NC2=NN(c3ccc(Cl)c(Cl)c3)C[C@@H]2C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C51H66Cl2F3N11O6/c1-35-32-67(40-13-14-42(52)43(53)31-40)63-49(35)62-48(68)11-4-7-37(57)33-65(58)22-24-72-26-28-73-27-25-71-23-19-60-50(69)36-12-15-45(47(29-36)70-3)59-18-6-8-39-30-41-44(61-38-16-20-64(2)21-17-38)9-5-10-46(41)66(39)34-51(54,55)56/h5,9-10,12-15,29-31,33,35,38,59,61H,4,7,11,16-28,32,34,57-58H2,1-3H3,(H,60,69)(H,62,63,68)/b37-33-/t35-/m0/s1
• InChIKey: WPDUOXWXVNFJDT-UIZJGVRDSA-N
• XLogP: 7.00
• TPSA: 198.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1057.06
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 171638661) is N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(=O)NCCOCCOCCOCCN(N)/C=C(\N)CCCC(=O)NC2=NN(c3ccc(Cl)c(Cl)c3)C[C@@H]2C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is WPDUOXWXVNFJDT-UIZJGVRDSA-N. The full InChI is InChI=1S/C51H66Cl2F3N11O6/c1-35-32-67(40-13-14-42(52)43(53)31-40)63-49(35)62-48(68)11-4-7-37(57)33-65(58)22-24-72-26-28-73-27-25-71-23-19-60-50(69)36-12-15-45(47(29-36)70-3)59-18-6-8-39-30-41-44(61-38-16-20-64(2)21-17-38)9-5-10-46(41)66(39)34-51(54,55)56/h5,9-10,12-15,29-31,33,35,38,59,61H,4,7,11,16-28,32,34,57-58H2,1-3H3,(H,60,69)(H,62,63,68)/b37-33-/t35-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 1057.06 g/mol, XLogP of 7.00, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171638661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).