N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide

C53H65F7N10O6S — CID 170711195

About N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide

N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide (PubChem CID 170711195) has the molecular formula C53H65F7N10O6S and a molecular weight of 1103.22 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide
• PubChem CID: 170711195
• Molecular Formula: C53H65F7N10O6S
• Molecular Weight: 1103.22 g/mol
• Exact Mass: 1102.47
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(CC(F)(F)F)CC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C#CC(F)(F)F)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H65F7N10O6S/c1-9-69-42-21-38(54)35-20-34(42)37(46(69)36-19-33(24-61-44(36)31(4)75-8)67-17-15-66(16-18-67)28-53(58,59)60)23-51(5,6)29-76-49(73)39-11-10-14-70(64-39)48(72)40(22-43-62-41(35)27-77-43)63-47(71)45(30(2)3)65(7)50(74)68-25-32(26-68)12-13-52(55,56)57/h19-21,24,27,30-32,39-40,45,64H,9-11,14-18,22-23,25-26,28-29H2,1-8H3,(H,63,71)/t31-,39-,40-,45-/m0/s1
• InChIKey: HERHWIYJOYVVHY-FGDDEBCVSA-N
• XLogP: 7.60
• TPSA: 157.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.22
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide (CID 170711195) is N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide is CCn1c(-c2cc(N3CCN(CC(F)(F)F)CC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C#CC(F)(F)F)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide?

The InChIKey is HERHWIYJOYVVHY-FGDDEBCVSA-N. The full InChI is InChI=1S/C53H65F7N10O6S/c1-9-69-42-21-38(54)35-20-34(42)37(46(69)36-19-33(24-61-44(36)31(4)75-8)67-17-15-66(16-18-67)28-53(58,59)60)23-51(5,6)29-76-49(73)39-11-10-14-70(64-39)48(72)40(22-43-62-41(35)27-77-43)63-47(71)45(30(2)3)65(7)50(74)68-25-32(26-68)12-13-52(55,56)57/h19-21,24,27,30-32,39-40,45,64H,9-11,14-18,22-23,25-26,28-29H2,1-8H3,(H,63,71)/t31-,39-,40-,45-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide?

N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide has a molecular weight of 1103.22 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-3-(3,3,3-trifluoroprop-1-ynyl)azetidine-1-carboxamide is sourced from PubChem (CID 170711195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).