2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 171825951

About 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 171825951) has the molecular formula C36H30F7N3O5 and a molecular weight of 717.64 g/mol. Its IUPAC name is 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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: 171825951
• Molecular Formula: C36H30F7N3O5
• Molecular Weight: 717.64 g/mol
• Exact Mass: 717.21
• IUPAC Name: 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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: Cc1cc2cc(c1F)[C@@H](CC(=O)O)NC(=O)[C@H](n1cc(CCN3CC(F)(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cccc(C)c1-2
• InChI: InChI=1S/C36H30F7N3O5/c1-18-4-3-5-28-31(18)21-10-19(2)32(38)24(11-21)27(14-30(48)49)44-34(50)33(23-12-22(51-28)6-7-26(23)37)46-15-20(8-9-45-16-35(39,40)17-45)25(13-29(46)47)36(41,42)43/h3-7,10-13,15,27,33H,8-9,14,16-17H2,1-2H3,(H,44,50)(H,48,49)/t27-,33-/m1/s1
• InChIKey: HGDXVPDPOIYLNE-ZORMNXRFSA-N
• XLogP: 6.95
• 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	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 171825951) is 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 Cc1cc2cc(c1F)[C@@H](CC(=O)O)NC(=O)[C@H](n1cc(CCN3CC(F)(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cccc(C)c1-2.

What is the InChIKey of 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 HGDXVPDPOIYLNE-ZORMNXRFSA-N. The full InChI is InChI=1S/C36H30F7N3O5/c1-18-4-3-5-28-31(18)21-10-19(2)32(38)24(11-21)27(14-30(48)49)44-34(50)33(23-12-22(51-28)6-7-26(23)37)46-15-20(8-9-45-16-35(39,40)17-45)25(13-29(46)47)36(41,42)43/h3-7,10-13,15,27,33H,8-9,14,16-17H2,1-2H3,(H,44,50)(H,48,49)/t27-,33-/m1/s1.

What are the key properties of 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-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 171825951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).