N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C53H67F10N11O6S — CID 170733711

About N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 170733711) has the molecular formula C53H67F10N11O6S and a molecular weight of 1176.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• PubChem CID: 170733711
• Molecular Formula: C53H67F10N11O6S
• Molecular Weight: 1176.24 g/mol
• Exact Mass: 1175.48
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(CC(F)(F)F)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)N1CCN(CC(F)(F)F)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H67F10N11O6S/c1-30(2)44(68(6)49(78)72-17-13-70(14-18-72)27-52(58,59)60)46(75)66-39-22-42-65-40(25-81-42)34-20-33-36(23-50(4,5)29-80-48(77)38-9-8-10-74(67-38)47(39)76)45(73(28-53(61,62)63)41(33)21-37(34)54)35-19-32(24-64-43(35)31(3)79-7)71-15-11-69(12-16-71)26-51(55,56)57/h19-21,24-25,30-31,38-39,44,67H,8-18,22-23,26-29H2,1-7H3,(H,66,75)/t31-,38-,39-,44-/m0/s1
• InChIKey: NECPAAJFQMRZSH-GBRMXWPBSA-N
• XLogP: 7.82
• TPSA: 160.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.24
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 170733711) is N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(CC(F)(F)F)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)N1CCN(CC(F)(F)F)CC1)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-(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The InChIKey is NECPAAJFQMRZSH-GBRMXWPBSA-N. The full InChI is InChI=1S/C53H67F10N11O6S/c1-30(2)44(68(6)49(78)72-17-13-70(14-18-72)27-52(58,59)60)46(75)66-39-22-42-65-40(25-81-42)34-20-33-36(23-50(4,5)29-80-48(77)38-9-8-10-74(67-38)47(39)76)45(73(28-53(61,62)63)41(33)21-37(34)54)35-19-32(24-64-43(35)31(3)79-7)71-15-11-69(12-16-71)26-51(55,56)57/h19-21,24-25,30-31,38-39,44,67H,8-18,22-23,26-29H2,1-7H3,(H,66,75)/t31-,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-(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 1176.24 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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-(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 170733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).