2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid

C37H32ClF6N3O5 — CID 171826192

About 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid

2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid (PubChem CID 171826192) has the molecular formula C37H32ClF6N3O5 and a molecular weight of 748.12 g/mol. Its IUPAC name is 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid
• PubChem CID: 171826192
• Molecular Formula: C37H32ClF6N3O5
• Molecular Weight: 748.12 g/mol
• Exact Mass: 747.19
• IUPAC Name: 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid
• SMILES: Cc1cc2cc(c1F)C(CC(=O)O)NC(=O)C(n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)COc1cc(Cl)cc(C)c1-2
• InChI: InChI=1S/C37H32ClF6N3O5/c1-18-8-23(38)11-30-33(18)22-7-19(2)34(41)26(10-22)29(13-32(49)50)45-36(51)35(25-9-20(17-52-30)3-4-28(25)40)47-14-21(5-6-46-15-24(39)16-46)27(12-31(47)48)37(42,43)44/h3-4,7-12,14,24,29,35H,5-6,13,15-17H2,1-2H3,(H,45,51)(H,49,50)
• InChIKey: LLEYGYNLIMQHOB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.12
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid?

The IUPAC name of 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid (CID 171826192) is 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid.

What is the SMILES notation for 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid?

The canonical SMILES for 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid is Cc1cc2cc(c1F)C(CC(=O)O)NC(=O)C(n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)COc1cc(Cl)cc(C)c1-2.

What is the InChIKey of 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid?

The InChIKey is LLEYGYNLIMQHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF6N3O5/c1-18-8-23(38)11-30-33(18)22-7-19(2)34(41)26(10-22)29(13-32(49)50)45-36(51)35(25-9-20(17-52-30)3-4-28(25)40)47-14-21(5-6-46-15-24(39)16-46)27(12-31(47)48)37(42,43)44/h3-4,7-12,14,24,29,35H,5-6,13,15-17H2,1-2H3,(H,45,51)(H,49,50).

What are the key properties of 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid?

2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid has a molecular weight of 748.12 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-13,20-difluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2(7),3,5,10(24),11,13,19,21-nonaen-18-yl]acetic acid is sourced from PubChem (CID 171826192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).