6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C61H74ClF3N10O7S — CID 167664387

About 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 167664387) has the molecular formula C61H74ClF3N10O7S and a molecular weight of 1183.84 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 167664387
• Molecular Formula: C61H74ClF3N10O7S
• Molecular Weight: 1183.84 g/mol
• Exact Mass: 1182.51
• IUPAC Name: 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
• SMILES: C=C(c1ccc(F)cc1)C1CSC([C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](C)NC)C2CCN(C(=O)CCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)CC2)=N1
• InChI: InChI=1S/C61H74ClF3N10O7S/c1-37(40-15-19-44(63)20-16-40)48-36-83-59(70-48)49-12-11-27-75(49)61(81)55(71-57(78)38(2)67-4)41-25-28-72(29-26-41)51(76)13-9-7-5-6-8-10-14-52(77)73-30-32-74(33-31-73)60(80)42-17-21-45(22-18-42)69-58(79)43-34-50(56(66)68-35-43)82-39(3)53-47(64)24-23-46(62)54(53)65/h15-24,34-35,38-39,41,48-49,55,67H,1,5-14,25-33,36H2,2-4H3,(H2,66,68)(H,69,79)(H,71,78)/t38-,39-,48?,49-,55-/m1/s1
• InChIKey: DNPYPWJZJCUYMG-RMLYJKAZSA-N
• XLogP: 9.08
• TPSA: 211.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.84
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 167664387) is 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is C=C(c1ccc(F)cc1)C1CSC([C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](C)NC)C2CCN(C(=O)CCCCCCCCC(=O)N3CCN(C(=O)c4ccc(NC(=O)c5cnc(N)c(O[C@H](C)c6c(F)ccc(Cl)c6F)c5)cc4)CC3)CC2)=N1.

What is the InChIKey of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

The InChIKey is DNPYPWJZJCUYMG-RMLYJKAZSA-N. The full InChI is InChI=1S/C61H74ClF3N10O7S/c1-37(40-15-19-44(63)20-16-40)48-36-83-59(70-48)49-12-11-27-75(49)61(81)55(71-57(78)38(2)67-4)41-25-28-72(29-26-41)51(76)13-9-7-5-6-8-10-14-52(77)73-30-32-74(33-31-73)60(80)42-17-21-45(22-18-42)69-58(79)43-34-50(56(66)68-35-43)82-39(3)53-47(64)24-23-46(62)54(53)65/h15-24,34-35,38-39,41,48-49,55,67H,1,5-14,25-33,36H2,2-4H3,(H2,66,68)(H,69,79)(H,71,78)/t38-,39-,48?,49-,55-/m1/s1.

What are the key properties of 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?

6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 1183.84 g/mol, XLogP of 9.08, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(1R)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[10-[4-[(1R)-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanoyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 167664387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).