2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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

C33H27F5N2O5 — CID 171825678

IUPAC2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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
SMILESCCc1c(C(F)(F)F)ccn([C@H]2C(=O)N[C@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)c1=O
InChIInChI=1S/C33H27F5N2O5/c1-4-20-23(33(36,37)38)10-11-40(32(20)44)30-21-14-19(8-9-24(21)34)45-26-7-5-6-16(2)28(26)18-12-17(3)29(35)22(13-18)25(15-27(41)42)39-31(30)43/h5-14,25,30H,4,15H2,1-3H3,(H,39,43)(H,41,42)/t25-,30-/m1/s1
InChIKeyXMHJVLUOPOKULY-FYBSXPHGSA-N
MW626.58 g/mol
LogP7.02
Rot. Bonds4

About 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 171825678) has the molecular formula C33H27F5N2O5 and a molecular weight of 626.58 g/mol. Its IUPAC name is 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 CID171825678
Molecular FormulaC33H27F5N2O5
Molecular Weight626.58 g/mol
Exact Mass626.18
IUPAC Name2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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
SMILESCCc1c(C(F)(F)F)ccn([C@H]2C(=O)N[C@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)c1=O
InChIInChI=1S/C33H27F5N2O5/c1-4-20-23(33(36,37)38)10-11-40(32(20)44)30-21-14-19(8-9-24(21)34)45-26-7-5-6-16(2)28(26)18-12-17(3)29(35)22(13-18)25(15-27(41)42)39-31(30)43/h5-14,25,30H,4,15H2,1-3H3,(H,39,43)(H,41,42)/t25-,30-/m1/s1
InChIKeyXMHJVLUOPOKULY-FYBSXPHGSA-N
XLogP7.02
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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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Related Compounds

2-[(14R,17S)-14-[3-cyclopropyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 171826087
2-[(14R,17S)-12,19-difluoro-3,20-dimethyl-15-oxo-14-(2-oxo-3-phenyl-1-pyridinyl)-8-oxa-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 171825806
2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-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 171826442
2-[(14R,17R)-14-[5-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 171825951
2-[(15S,18S)-13,20-difluoro-3,21-dimethyl-16-oxo-15-(7-oxofuro[2,3-c]pyridin-6-yl)-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetic acid
CID 171825456
2-[(14R,17R)-12,19-difluoro-14-[5-(2-methoxyethyl)-6-(trifluoromethyl)-2,8-dihydro-1,3-oxazocin-3-yl]-3,20-dimethyl-15-oxo-8-oxa-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 174267820
2-[(14R,17S)-4,12,19-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-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 171825462
2-[(14S,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,5,20-trimethyl-15-oxo-8-oxa-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 171825727
2-[(14S,17S)-12,19,22-trifluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-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 171825447
2-[(14R,17S)-12,19-difluoro-14-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-5-(2-hydroxypropan-2-yl)-3,20-dimethyl-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 171825589
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 171825678) is 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 CCc1c(C(F)(F)F)ccn([C@H]2C(=O)N[C@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)c1=O.
What is the InChIKey of 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 XMHJVLUOPOKULY-FYBSXPHGSA-N. The full InChI is InChI=1S/C33H27F5N2O5/c1-4-20-23(33(36,37)38)10-11-40(32(20)44)30-21-14-19(8-9-24(21)34)45-26-7-5-6-16(2)28(26)18-12-17(3)29(35)22(13-18)25(15-27(41)42)39-31(30)43/h5-14,25,30H,4,15H2,1-3H3,(H,39,43)(H,41,42)/t25-,30-/m1/s1.
What are the key properties of 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 626.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14R,17R)-14-[3-ethyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-12,19-difluoro-3,20-dimethyl-15-oxo-8-oxa-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 171825678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).