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

C39H37F6N3O6 — CID 171825589

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

2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 171825589) has the molecular formula C39H37F6N3O6 and a molecular weight of 757.73 g/mol. Its IUPAC name is 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid
• PubChem CID: 171825589
• Molecular Formula: C39H37F6N3O6
• Molecular Weight: 757.73 g/mol
• Exact Mass: 757.26
• IUPAC Name: 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(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)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cc(C(C)(C)O)cc(C)c1-2
• InChI: InChI=1S/C39H37F6N3O6/c1-19-10-23(38(3,4)53)12-31-34(19)22-9-20(2)35(42)27(11-22)30(15-33(50)51)46-37(52)36(26-13-25(54-31)5-6-29(26)41)48-16-21(7-8-47-17-24(40)18-47)28(14-32(48)49)39(43,44)45/h5-6,9-14,16,24,30,36,53H,7-8,15,17-18H2,1-4H3,(H,46,52)(H,50,51)/t30-,36+/m0/s1
• InChIKey: AXKSQZDPBQBWFW-RYWJPUDZSA-N
• XLogP: 6.88
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 171825589) is 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

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

The canonical SMILES for 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(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)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cc(C(C)(C)O)cc(C)c1-2.

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

The InChIKey is AXKSQZDPBQBWFW-RYWJPUDZSA-N. The full InChI is InChI=1S/C39H37F6N3O6/c1-19-10-23(38(3,4)53)12-31-34(19)22-9-20(2)35(42)27(11-22)30(15-33(50)51)46-37(52)36(26-13-25(54-31)5-6-29(26)41)48-16-21(7-8-47-17-24(40)18-47)28(14-32(48)49)39(43,44)45/h5-6,9-14,16,24,30,36,53H,7-8,15,17-18H2,1-4H3,(H,46,52)(H,50,51)/t30-,36+/m0/s1.

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

2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 757.73 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 171825589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).