2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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

C37H33F6N3O5 — CID 171825727

About 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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 171825727) has the molecular formula C37H33F6N3O5 and a molecular weight of 713.68 g/mol. Its IUPAC name is 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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: 171825727
• Molecular Formula: C37H33F6N3O5
• Molecular Weight: 713.68 g/mol
• Exact Mass: 713.23
• IUPAC Name: 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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: Cc1cc(C)c2c(c1)Oc1ccc(F)c(c1)[C@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)C(=O)N[C@@H](CC(=O)O)c1cc-2cc(C)c1F
• InChI: InChI=1S/C37H33F6N3O5/c1-18-8-19(2)33-22-10-20(3)34(40)26(11-22)29(14-32(48)49)44-36(50)35(25-12-24(4-5-28(25)39)51-30(33)9-18)46-15-21(6-7-45-16-23(38)17-45)27(13-31(46)47)37(41,42)43/h4-5,8-13,15,23,29,35H,6-7,14,16-17H2,1-3H3,(H,44,50)(H,48,49)/t29-,35-/m0/s1
• InChIKey: SZWSPEVCDNAFLG-YTWZBVJHSA-N
• XLogP: 6.96
• 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	713.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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 171825727) is 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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 Cc1cc(C)c2c(c1)Oc1ccc(F)c(c1)[C@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)C(=O)N[C@@H](CC(=O)O)c1cc-2cc(C)c1F.

What is the InChIKey of 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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 SZWSPEVCDNAFLG-YTWZBVJHSA-N. The full InChI is InChI=1S/C37H33F6N3O5/c1-18-8-19(2)33-22-10-20(3)34(40)26(11-22)29(14-32(48)49)44-36(50)35(25-12-24(4-5-28(25)39)51-30(33)9-18)46-15-21(6-7-45-16-23(38)17-45)27(13-31(46)47)37(41,42)43/h4-5,8-13,15,23,29,35H,6-7,14,16-17H2,1-3H3,(H,44,50)(H,48,49)/t29-,35-/m0/s1.

What are the key properties of 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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 713.68 g/mol, XLogP of 6.96, 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-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-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 171825727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).