(2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide

C52H62F7N9O6S — CID 170711215

About (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide

(2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide (PubChem CID 170711215) has the molecular formula C52H62F7N9O6S and a molecular weight of 1074.18 g/mol. Its IUPAC name is (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide
• PubChem CID: 170711215
• Molecular Formula: C52H62F7N9O6S
• Molecular Weight: 1074.18 g/mol
• Exact Mass: 1073.44
• IUPAC Name: (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide
• 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](CC(=O)N1CC(C#CC(F)(F)F)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H62F7N9O6S/c1-29(2)33(19-44(69)66-24-31(25-66)10-11-51(54,55)56)47(70)62-40-21-43-61-41(26-75-43)35-18-34-37(22-50(4,5)28-74-49(72)39-9-8-12-68(63-39)48(40)71)46(67(27-52(57,58)59)42(34)20-38(35)53)36-17-32(23-60-45(36)30(3)73-7)65-15-13-64(6)14-16-65/h17-18,20,23,26,29-31,33,39-40,63H,8-9,12-16,19,21-22,24-25,27-28H2,1-7H3,(H,62,70)/t30-,33-,39-,40-/m0/s1
• InChIKey: DJGHBRRDJDWVSV-XUPISHBRSA-N
• XLogP: 7.32
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.18
LogP ≤ 5	7.32
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 (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide (CID 170711215) is (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide 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](CC(=O)N1CC(C#CC(F)(F)F)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide?

The InChIKey is DJGHBRRDJDWVSV-XUPISHBRSA-N. The full InChI is InChI=1S/C52H62F7N9O6S/c1-29(2)33(19-44(69)66-24-31(25-66)10-11-51(54,55)56)47(70)62-40-21-43-61-41(26-75-43)35-18-34-37(22-50(4,5)28-74-49(72)39-9-8-12-68(63-39)48(40)71)46(67(27-52(57,58)59)42(34)20-38(35)53)36-17-32(23-60-45(36)30(3)73-7)65-15-13-64(6)14-16-65/h17-18,20,23,26,29-31,33,39-40,63H,8-9,12-16,19,21-22,24-25,27-28H2,1-7H3,(H,62,70)/t30-,33-,39-,40-/m0/s1.

What are the key properties of (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide?

(2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide has a molecular weight of 1074.18 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(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]-4-oxo-2-propan-2-yl-4-[3-(3,3,3-trifluoroprop-1-ynyl)azetidin-1-yl]butanamide is sourced from PubChem (CID 170711215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).