2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

C36H30F7N3O5 — CID 171825447

About 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 171825447) has the molecular formula C36H30F7N3O5 and a molecular weight of 717.64 g/mol. Its IUPAC name is 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
• PubChem CID: 171825447
• Molecular Formula: C36H30F7N3O5
• Molecular Weight: 717.64 g/mol
• Exact Mass: 717.21
• IUPAC Name: 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
• SMILES: Cc1cc2c(F)c(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cccc(C)c1-2
• InChI: InChI=1S/C36H30F7N3O5/c1-17-4-3-5-27-30(17)23-10-18(2)32(39)31(33(23)40)26(13-29(48)49)44-35(50)34(22-11-21(51-27)6-7-25(22)38)46-14-19(8-9-45-15-20(37)16-45)24(12-28(46)47)36(41,42)43/h3-7,10-12,14,20,26,34H,8-9,13,15-16H2,1-2H3,(H,44,50)(H,48,49)/t26-,34-/m0/s1
• InChIKey: OKLMMCAMFLLUKN-JKFCTSDTSA-N
• XLogP: 6.79
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

The IUPAC name of 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 171825447) is 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

What is the SMILES notation for 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

The canonical SMILES for 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is Cc1cc2c(F)c(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cccc(C)c1-2.

What is the InChIKey of 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

The InChIKey is OKLMMCAMFLLUKN-JKFCTSDTSA-N. The full InChI is InChI=1S/C36H30F7N3O5/c1-17-4-3-5-27-30(17)23-10-18(2)32(39)31(33(23)40)26(13-29(48)49)44-35(50)34(22-11-21(51-27)6-7-25(22)38)46-14-19(8-9-45-15-20(37)16-45)24(12-28(46)47)36(41,42)43/h3-7,10-12,14,20,26,34H,8-9,13,15-16H2,1-2H3,(H,44,50)(H,48,49)/t26-,34-/m0/s1.

What are the key properties of 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 717.64 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 171825447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).