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

C37H33F6N3O4 — CID 174268509

IUPAC2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-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)Cc1cccc(C)c1-2
InChIInChI=1S/C37H33F6N3O4/c1-19-4-3-5-22-11-21-6-7-29(39)26(12-21)35(36(50)44-30(15-32(48)49)27-13-24(33(19)22)10-20(2)34(27)40)46-16-23(8-9-45-17-25(38)18-45)28(14-31(46)47)37(41,42)43/h3-7,10,12-14,16,25,30,35H,8-9,11,15,17-18H2,1-2H3,(H,44,50)(H,48,49)/t30-,35-/m0/s1
InChIKeyQETBRPWJXGZCCJ-QGRQJHSQSA-N
MW697.68 g/mol
LogP6.45
Rot. Bonds6

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

2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 174268509) has the molecular formula C37H33F6N3O4 and a molecular weight of 697.68 g/mol. Its IUPAC name is 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
PubChem CID174268509
Molecular FormulaC37H33F6N3O4
Molecular Weight697.68 g/mol
Exact Mass697.24
IUPAC Name2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-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)Cc1cccc(C)c1-2
InChIInChI=1S/C37H33F6N3O4/c1-19-4-3-5-22-11-21-6-7-29(39)26(12-21)35(36(50)44-30(15-32(48)49)27-13-24(33(19)22)10-20(2)34(27)40)46-16-23(8-9-45-17-25(38)18-45)28(14-31(46)47)37(41,42)43/h3-7,10,12-14,16,25,30,35H,8-9,11,15,17-18H2,1-2H3,(H,44,50)(H,48,49)/t30-,35-/m0/s1
InChIKeyQETBRPWJXGZCCJ-QGRQJHSQSA-N
XLogP6.45
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.68
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(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-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The IUPAC name of 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 174268509) is 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.
What is the SMILES notation for 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The canonical SMILES for 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-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)Cc1cccc(C)c1-2.
What is the InChIKey of 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
The InChIKey is QETBRPWJXGZCCJ-QGRQJHSQSA-N. The full InChI is InChI=1S/C37H33F6N3O4/c1-19-4-3-5-22-11-21-6-7-29(39)26(12-21)35(36(50)44-30(15-32(48)49)27-13-24(33(19)22)10-20(2)34(27)40)46-16-23(8-9-45-17-25(38)18-45)28(14-31(46)47)37(41,42)43/h3-7,10,12-14,16,25,30,35H,8-9,11,15,17-18H2,1-2H3,(H,44,50)(H,48,49)/t30-,35-/m0/s1.
What are the key properties of 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?
2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 697.68 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 174268509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).