N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide

C45H55F7N8O5S — CID 174290293

About N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide

N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide (PubChem CID 174290293) has the molecular formula C45H55F7N8O5S and a molecular weight of 953.04 g/mol. Its IUPAC name is N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide
• PubChem CID: 174290293
• Molecular Formula: C45H55F7N8O5S
• Molecular Weight: 953.04 g/mol
• Exact Mass: 952.39
• IUPAC Name: N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide
• SMILES: COC(C)c1ncc(N2CCN(CC(F)(F)F)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C45H55F7N8O5S/c1-25(2)14-37(61)54-34-18-38-55-35(21-66-38)29-16-28-31(19-43(4,5)24-65-42(63)33-8-7-9-60(56-33)41(34)62)40(59(23-45(50,51)52)36(28)17-32(29)46)30-15-27(20-53-39(30)26(3)64-6)58-12-10-57(11-13-58)22-44(47,48)49/h15-17,20-21,25-26,33-34,56H,7-14,18-19,22-24H2,1-6H3,(H,54,61)/t26?,33?,34-/m0/s1
• InChIKey: CFAKCJFRFRDWEV-WERGDXNKSA-N
• XLogP: 7.61
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.04
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide?

The IUPAC name of N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide (CID 174290293) is N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide.

What is the SMILES notation for N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide?

The canonical SMILES for N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide is COC(C)c1ncc(N2CCN(CC(F)(F)F)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide?

The InChIKey is CFAKCJFRFRDWEV-WERGDXNKSA-N. The full InChI is InChI=1S/C45H55F7N8O5S/c1-25(2)14-37(61)54-34-18-38-55-35(21-66-38)29-16-28-31(19-43(4,5)24-65-42(63)33-8-7-9-60(56-33)41(34)62)40(59(23-45(50,51)52)36(28)17-32(29)46)30-15-27(20-53-39(30)26(3)64-6)58-12-10-57(11-13-58)22-44(47,48)49/h15-17,20-21,25-26,33-34,56H,7-14,18-19,22-24H2,1-6H3,(H,54,61)/t26?,33?,34-/m0/s1.

What are the key properties of N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide?

N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide has a molecular weight of 953.04 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-24-fluoro-20-[2-(1-methoxyethyl)-5-[4-(2,2,2-trifluoroethyl)piperazin-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]-3-methylbutanamide is sourced from PubChem (CID 174290293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).