2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid

C39H35F6N3O6 — CID 171826042

IUPAC2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid
SMILESCc1cc2cc(c1F)C(CC(=O)O)NC(=O)C(n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cc(C3COC3)cc(C)c1-2
InChIInChI=1S/C39H35F6N3O6/c1-19-7-22(24-17-53-18-24)10-32-35(19)23-8-20(2)36(42)28(9-23)31(13-34(50)51)46-38(52)37(27-11-26(54-32)3-4-30(27)41)48-14-21(5-6-47-15-25(40)16-47)29(12-33(48)49)39(43,44)45/h3-4,7-12,14,24-25,31,37H,5-6,13,15-18H2,1-2H3,(H,46,52)(H,50,51)
InChIKeyDKQJAQGOMOPVCH-UHFFFAOYSA-N
MW755.71 g/mol
LogP6.77
Rot. Bonds7

About 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid

2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 171826042) has the molecular formula C39H35F6N3O6 and a molecular weight of 755.71 g/mol. Its IUPAC name is 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

Compound Name2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid
PubChem CID171826042
Molecular FormulaC39H35F6N3O6
Molecular Weight755.71 g/mol
Exact Mass755.24
IUPAC Name2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid
SMILESCc1cc2cc(c1F)C(CC(=O)O)NC(=O)C(n1cc(CCN3CC(F)C3)c(C(F)(F)F)cc1=O)c1cc(ccc1F)Oc1cc(C3COC3)cc(C)c1-2
InChIInChI=1S/C39H35F6N3O6/c1-19-7-22(24-17-53-18-24)10-32-35(19)23-8-20(2)36(42)28(9-23)31(13-34(50)51)46-38(52)37(27-11-26(54-32)3-4-30(27)41)48-14-21(5-6-47-15-25(40)16-47)29(12-33(48)49)39(43,44)45/h3-4,7-12,14,24-25,31,37H,5-6,13,15-18H2,1-2H3,(H,46,52)(H,50,51)
InChIKeyDKQJAQGOMOPVCH-UHFFFAOYSA-N
XLogP6.77
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.71
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The IUPAC name of 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 171826042) is 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid.
What is the SMILES notation for 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The canonical SMILES for 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-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)Oc1cc(C3COC3)cc(C)c1-2.
What is the InChIKey of 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The InChIKey is DKQJAQGOMOPVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F6N3O6/c1-19-7-22(24-17-53-18-24)10-32-35(19)23-8-20(2)36(42)28(9-23)31(13-34(50)51)46-38(52)37(27-11-26(54-32)3-4-30(27)41)48-14-21(5-6-47-15-25(40)16-47)29(12-33(48)49)39(43,44)45/h3-4,7-12,14,24-25,31,37H,5-6,13,15-18H2,1-2H3,(H,46,52)(H,50,51).
What are the key properties of 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 755.71 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-5-(oxetan-3-yl)-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2(7),3,5,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 171826042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).