2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid

C36H33F6N5O5 — CID 171825487

About 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid

2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid (PubChem CID 171825487) has the molecular formula C36H33F6N5O5 and a molecular weight of 729.68 g/mol. Its IUPAC name is 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid
• PubChem CID: 171825487
• Molecular Formula: C36H33F6N5O5
• Molecular Weight: 729.68 g/mol
• Exact Mass: 729.24
• IUPAC Name: 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-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)Oc1nn(CC3CC3)cc1-2
• InChI: InChI=1S/C36H33F6N5O5/c1-18-8-21-9-25(32(18)39)29(12-31(49)50)43-34(51)33(47-14-20(6-7-45-15-22(37)16-45)27(11-30(47)48)36(40,41)42)24-10-23(4-5-28(24)38)52-35-26(21)17-46(44-35)13-19-2-3-19/h4-5,8-11,14,17,19,22,29,33H,2-3,6-7,12-13,15-16H2,1H3,(H,43,51)(H,49,50)/t29-,33+/m0/s1
• InChIKey: YBARSDCNPYFBQM-RYCFQHDISA-N
• XLogP: 5.95
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid?

The IUPAC name of 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid (CID 171825487) is 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid.

What is the SMILES notation for 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid?

The canonical SMILES for 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-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)Oc1nn(CC3CC3)cc1-2.

What is the InChIKey of 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid?

The InChIKey is YBARSDCNPYFBQM-RYCFQHDISA-N. The full InChI is InChI=1S/C36H33F6N5O5/c1-18-8-21-9-25(32(18)39)29(12-31(49)50)43-34(51)33(47-14-20(6-7-45-15-22(37)16-45)27(11-30(47)48)36(40,41)42)24-10-23(4-5-28(24)38)52-35-26(21)17-46(44-35)13-19-2-3-19/h4-5,8-11,14,17,19,22,29,33H,2-3,6-7,12-13,15-16H2,1H3,(H,43,51)(H,49,50)/t29-,33+/m0/s1.

What are the key properties of 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid?

2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid has a molecular weight of 729.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13R,16S)-4-(cyclopropylmethyl)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-19-methyl-14-oxo-7-oxa-4,5,15-triazatetracyclo[15.3.1.18,12.02,6]docosa-1(21),2,5,8(22),9,11,17,19-octaen-16-yl]acetic acid is sourced from PubChem (CID 171825487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).