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

C34H31F6N5O5 — CID 171825810

IUPAC2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,4,19-trimethyl-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)c(C)c1-2
InChIInChI=1S/C34H31F6N5O5/c1-16-8-19-9-23(30(16)37)26(12-28(47)48)41-32(49)31(22-10-21(4-5-25(22)36)50-33-29(19)17(2)43(3)42-33)45-13-18(6-7-44-14-20(35)15-44)24(11-27(45)46)34(38,39)40/h4-5,8-11,13,20,26,31H,6-7,12,14-15H2,1-3H3,(H,41,49)(H,47,48)/t26-,31-/m0/s1
InChIKeyVLXOVWZCGRTOOE-HVNZXBJASA-N
MW703.64 g/mol
LogP5.39
Rot. Bonds6

About 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,4,19-trimethyl-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]-3,4,19-trimethyl-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 171825810) has the molecular formula C34H31F6N5O5 and a molecular weight of 703.64 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]-3,4,19-trimethyl-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]-3,4,19-trimethyl-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 CID171825810
Molecular FormulaC34H31F6N5O5
Molecular Weight703.64 g/mol
Exact Mass703.22
IUPAC Name2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,4,19-trimethyl-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)c(C)c1-2
InChIInChI=1S/C34H31F6N5O5/c1-16-8-19-9-23(30(16)37)26(12-28(47)48)41-32(49)31(22-10-21(4-5-25(22)36)50-33-29(19)17(2)43(3)42-33)45-13-18(6-7-44-14-20(35)15-44)24(11-27(45)46)34(38,39)40/h4-5,8-11,13,20,26,31H,6-7,12,14-15H2,1-3H3,(H,41,49)(H,47,48)/t26-,31-/m0/s1
InChIKeyVLXOVWZCGRTOOE-HVNZXBJASA-N
XLogP5.39
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.64
LogP ≤ 55.39
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]-3,4,19-trimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3,4,19-trimethyl-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]-3,4,19-trimethyl-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 171825810) is 2-[(13S,16S)-11,18-difluoro-13-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,4,19-trimethyl-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]-3,4,19-trimethyl-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]-3,4,19-trimethyl-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)c(C)c1-2.
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]-3,4,19-trimethyl-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 VLXOVWZCGRTOOE-HVNZXBJASA-N. The full InChI is InChI=1S/C34H31F6N5O5/c1-16-8-19-9-23(30(16)37)26(12-28(47)48)41-32(49)31(22-10-21(4-5-25(22)36)50-33-29(19)17(2)43(3)42-33)45-13-18(6-7-44-14-20(35)15-44)24(11-27(45)46)34(38,39)40/h4-5,8-11,13,20,26,31H,6-7,12,14-15H2,1-3H3,(H,41,49)(H,47,48)/t26-,31-/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]-3,4,19-trimethyl-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]-3,4,19-trimethyl-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 703.64 g/mol, XLogP of 5.39, 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]-3,4,19-trimethyl-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 171825810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).