(2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C53H53ClF8N11O6+ — CID 171627920

About (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171627920) has the molecular formula C53H53ClF8N11O6+ and a molecular weight of 1127.51 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 171627920
• Molecular Formula: C53H53ClF8N11O6+
• Molecular Weight: 1127.51 g/mol
• Exact Mass: 1126.37
• IUPAC Name: (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cncc3cncn23)CC[C@H]1c1ccc(-[n+]2cc3c(C(=O)N4CC[C@@H](c5cc(F)cc(Cl)c5)[C@H](NC(=O)[C@H](NC(=O)C(F)(F)F)C5CCC5)C4)cccn3c2)c(F)c1
• InChI: InChI=1S/C53H52ClF8N11O6/c1-51(2,3)44(68-50(79)53(60,61)62)46(75)66-38-24-70(48(77)41-22-63-20-33-21-64-26-73(33)41)15-11-34(38)29-9-10-40(37(56)18-29)72-25-42-36(8-5-13-71(42)27-72)47(76)69-14-12-35(30-16-31(54)19-32(55)17-30)39(23-69)65-45(74)43(28-6-4-7-28)67-49(78)52(57,58)59/h5,8-10,13,16-22,25-28,34-35,38-39,43-44H,4,6-7,11-12,14-15,23-24H2,1-3H3,(H3-,65,66,67,68,74,75,78,79)/p+1/t34-,35-,38+,39+,43+,44+/m0/s1
• InChIKey: IVOWEWFVNCRSKC-YXMPVRFCSA-O
• XLogP: 6.36
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The IUPAC name of (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171627920) is (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

What is the SMILES notation for (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The canonical SMILES for (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cncc3cncn23)CC[C@H]1c1ccc(-[n+]2cc3c(C(=O)N4CC[C@@H](c5cc(F)cc(Cl)c5)[C@H](NC(=O)[C@H](NC(=O)C(F)(F)F)C5CCC5)C4)cccn3c2)c(F)c1.

What is the InChIKey of (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is IVOWEWFVNCRSKC-YXMPVRFCSA-O. The full InChI is InChI=1S/C53H52ClF8N11O6/c1-51(2,3)44(68-50(79)53(60,61)62)46(75)66-38-24-70(48(77)41-22-63-20-33-21-64-26-73(33)41)15-11-34(38)29-9-10-40(37(56)18-29)72-25-42-36(8-5-13-71(42)27-72)47(76)69-14-12-35(30-16-31(54)19-32(55)17-30)39(23-69)65-45(74)43(28-6-4-7-28)67-49(78)52(57,58)59/h5,8-10,13,16-22,25-28,34-35,38-39,43-44H,4,6-7,11-12,14-15,23-24H2,1-3H3,(H3-,65,66,67,68,74,75,78,79)/p+1/t34-,35-,38+,39+,43+,44+/m0/s1.

What are the key properties of (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

(2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 1127.51 g/mol, XLogP of 6.36, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171627920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).