1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane

C51H66Cl2FN9O6S — CID 170751155

About 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane

1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 170751155) has the molecular formula C51H66Cl2FN9O6S and a molecular weight of 1023.12 g/mol. Its IUPAC name is 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 170751155
• Molecular Formula: C51H66Cl2FN9O6S
• Molecular Weight: 1023.12 g/mol
• Exact Mass: 1021.42
• IUPAC Name: 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
• SMILES: CC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCOCCN2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H60Cl2FN9O6S.C2H6/c1-30-44(68-29-56-30)33-10-8-32(9-11-33)24-55-47(63)39-7-6-16-60(39)48(64)45(49(3,4)5)58-41(62)28-66-22-21-65-20-19-59-17-14-36(15-18-59)61-27-35(26-57-61)34-23-40(46(53)54-25-34)67-31(2)42-37(50)12-13-38(52)43(42)51;1-2/h8-13,23,25-27,29,31,36,39,45H,6-7,14-22,24,28H2,1-5H3,(H2,53,54)(H,55,63)(H,58,62);1-2H3/t31-,39?,45?;/m1./s1
• InChIKey: IAQRMZFPUVMWRK-HPCIFGASSA-N
• XLogP: 9.08
• TPSA: 179.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.12
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane (CID 170751155) is 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane is CC.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCOCCN2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

The InChIKey is IAQRMZFPUVMWRK-HPCIFGASSA-N. The full InChI is InChI=1S/C49H60Cl2FN9O6S.C2H6/c1-30-44(68-29-56-30)33-10-8-32(9-11-33)24-55-47(63)39-7-6-16-60(39)48(64)45(49(3,4)5)58-41(62)28-66-22-21-65-20-19-59-17-14-36(15-18-59)61-27-35(26-57-61)34-23-40(46(53)54-25-34)67-31(2)42-37(50)12-13-38(52)43(42)51;1-2/h8-13,23,25-27,29,31,36,39,45H,6-7,14-22,24,28H2,1-5H3,(H2,53,54)(H,55,63)(H,58,62);1-2H3/t31-,39?,45?;/m1./s1.

What are the key properties of 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 1023.12 g/mol, XLogP of 9.08, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 170751155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).