2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid

C37H35F6N5O5 — CID 171825526

About 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid

2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid (PubChem CID 171825526) has the molecular formula C37H35F6N5O5 and a molecular weight of 743.71 g/mol. Its IUPAC name is 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid
• PubChem CID: 171825526
• Molecular Formula: C37H35F6N5O5
• Molecular Weight: 743.71 g/mol
• Exact Mass: 743.25
• IUPAC Name: 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-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)COc1nn(CC3CC3)cc1-2
• InChI: InChI=1S/C37H35F6N5O5/c1-19-8-23-10-26(33(19)40)30(12-32(50)51)44-35(52)34(48-14-22(6-7-46-15-24(38)16-46)28(11-31(48)49)37(41,42)43)25-9-21(4-5-29(25)39)18-53-36-27(23)17-47(45-36)13-20-2-3-20/h4-5,8-11,14,17,20,24,30,34H,2-3,6-7,12-13,15-16,18H2,1H3,(H,44,52)(H,50,51)/t30-,34-/m0/s1
• InChIKey: IDYTZLZCBPGCSR-NHZFLZHXSA-N
• XLogP: 5.74
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid?

The IUPAC name of 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid (CID 171825526) is 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid.

What is the SMILES notation for 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid?

The canonical SMILES for 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-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)COc1nn(CC3CC3)cc1-2.

What is the InChIKey of 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid?

The InChIKey is IDYTZLZCBPGCSR-NHZFLZHXSA-N. The full InChI is InChI=1S/C37H35F6N5O5/c1-19-8-23-10-26(33(19)40)30(12-32(50)51)44-35(52)34(48-14-22(6-7-46-15-24(38)16-46)28(11-31(48)49)37(41,42)43)25-9-21(4-5-29(25)39)18-53-36-27(23)17-47(45-36)13-20-2-3-20/h4-5,8-11,14,17,20,24,30,34H,2-3,6-7,12-13,15-16,18H2,1H3,(H,44,52)(H,50,51)/t30-,34-/m0/s1.

What are the key properties of 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid?

2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid has a molecular weight of 743.71 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14S,17S)-4-(cyclopropylmethyl)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-20-methyl-15-oxo-7-oxa-4,5,16-triazatetracyclo[16.3.1.19,13.02,6]tricosa-1(22),2,5,9(23),10,12,18,20-octaen-17-yl]acetic acid is sourced from PubChem (CID 171825526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).