N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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

C52H63F7N10O6S — CID 176858081

About N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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 176858081) has the molecular formula C52H63F7N10O6S and a molecular weight of 1089.19 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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: 176858081
• Molecular Formula: C52H63F7N10O6S
• Molecular Weight: 1089.19 g/mol
• Exact Mass: 1088.45
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-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/C52H63F7N10O6S/c1-29(2)44(65(7)49(73)67-24-31(25-67)11-12-51(54,55)56)46(70)62-39-21-42-61-40(26-76-42)34-19-33-36(22-50(4,5)28-75-48(72)38-10-9-13-69(63-38)47(39)71)45(68(27-52(57,58)59)41(33)20-37(34)53)35-18-32(23-60-43(35)30(3)74-8)66-16-14-64(6)15-17-66/h18-20,23,26,29-31,38-39,44,63H,9-10,13-17,21-22,24-25,27-28H2,1-8H3,(H,62,70)/t30-,38-,39-,44-/m0/s1
• InChIKey: SFUZXYJAYTXRCG-DHJSVUHMSA-N
• XLogP: 7.21
• TPSA: 157.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.19
LogP ≤ 5	7.21
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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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 176858081) is N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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 CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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 SFUZXYJAYTXRCG-DHJSVUHMSA-N. The full InChI is InChI=1S/C52H63F7N10O6S/c1-29(2)44(65(7)49(73)67-24-31(25-67)11-12-51(54,55)56)46(70)62-39-21-42-61-40(26-76-42)34-19-33-36(22-50(4,5)28-75-48(72)38-10-9-13-69(63-38)47(39)71)45(68(27-52(57,58)59)41(33)20-37(34)53)35-18-32(23-60-43(35)30(3)74-8)66-16-14-64(6)15-17-66/h18-20,23,26,29-31,38-39,44,63H,9-10,13-17,21-22,24-25,27-28H2,1-8H3,(H,62,70)/t30-,38-,39-,44-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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 1089.19 g/mol, XLogP of 7.21, 9 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)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-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 176858081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).