2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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

C33H29F6N5O5 — CID 171825897

IUPAC2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1nn(C)cc1-2
InChIInChI=1S/C33H29F6N5O5/c1-16-7-18-8-22(29(16)36)26(11-28(46)47)40-31(48)30(21-9-20(3-4-25(21)35)49-32-23(18)15-42(2)41-32)44-12-17(5-6-43-13-19(34)14-43)24(10-27(44)45)33(37,38)39/h3-4,7-10,12,15,19,26,30H,5-6,11,13-14H2,1-2H3,(H,40,48)(H,46,47)/t26-,30-/m0/s1
InChIKeyGLGKTBJJOSRUNS-YZNIXAGQSA-N
MW689.61 g/mol
LogP5.08
Rot. Bonds6

About 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 171825897) has the molecular formula C33H29F6N5O5 and a molecular weight of 689.61 g/mol. Its IUPAC name is 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 Name2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 CID171825897
Molecular FormulaC33H29F6N5O5
Molecular Weight689.61 g/mol
Exact Mass689.21
IUPAC Name2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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
SMILESCc1cc2cc(c1F)[C@H](CC(=O)O)NC(=O)[C@@H](n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1nn(C)cc1-2
InChIInChI=1S/C33H29F6N5O5/c1-16-7-18-8-22(29(16)36)26(11-28(46)47)40-31(48)30(21-9-20(3-4-25(21)35)49-32-23(18)15-42(2)41-32)44-12-17(5-6-43-13-19(34)14-43)24(10-27(44)45)33(37,38)39/h3-4,7-10,12,15,19,26,30H,5-6,11,13-14H2,1-2H3,(H,40,48)(H,46,47)/t26-,30-/m0/s1
InChIKeyGLGKTBJJOSRUNS-YZNIXAGQSA-N
XLogP5.08
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 171825897) is 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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(C)cc1-2.
What is the InChIKey of 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 GLGKTBJJOSRUNS-YZNIXAGQSA-N. The full InChI is InChI=1S/C33H29F6N5O5/c1-16-7-18-8-22(29(16)36)26(11-28(46)47)40-31(48)30(21-9-20(3-4-25(21)35)49-32-23(18)15-42(2)41-32)44-12-17(5-6-43-13-19(34)14-43)24(10-27(44)45)33(37,38)39/h3-4,7-10,12,15,19,26,30H,5-6,11,13-14H2,1-2H3,(H,40,48)(H,46,47)/t26-,30-/m0/s1.
What are the key properties of 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 689.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4,19-dimethyl-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 171825897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).