(2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C33H26F8N4O4 — CID 146615302

IUPAC(2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H]5C[C@H]5[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H26F8N4O4/c1-14-8-21(32(36,37)38)25(30(47)44(14)2)19-6-5-15(18-4-3-7-42-27(18)19)10-24(31(48)49)43-29(46)26-22(34)11-17(12-23(26)35)45-13-16-9-20(16)28(45)33(39,40)41/h3-8,11-12,16,20,24,28H,9-10,13H2,1-2H3,(H,43,46)(H,48,49)/t16-,20-,24+,28-/m1/s1
InChIKeyJKADFTKWCOYBBX-XBPUMPPOSA-N
MW694.58 g/mol
LogP6.02
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146615302) has the molecular formula C33H26F8N4O4 and a molecular weight of 694.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146615302
Molecular FormulaC33H26F8N4O4
Molecular Weight694.58 g/mol
Exact Mass694.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H]5C[C@H]5[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H26F8N4O4/c1-14-8-21(32(36,37)38)25(30(47)44(14)2)19-6-5-15(18-4-3-7-42-27(18)19)10-24(31(48)49)43-29(46)26-22(34)11-17(12-23(26)35)45-13-16-9-20(16)28(45)33(39,40)41/h3-8,11-12,16,20,24,28H,9-10,13H2,1-2H3,(H,43,46)(H,48,49)/t16-,20-,24+,28-/m1/s1
InChIKeyJKADFTKWCOYBBX-XBPUMPPOSA-N
XLogP6.02
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146615302) is (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@H]5C[C@H]5[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is JKADFTKWCOYBBX-XBPUMPPOSA-N. The full InChI is InChI=1S/C33H26F8N4O4/c1-14-8-21(32(36,37)38)25(30(47)44(14)2)19-6-5-15(18-4-3-7-42-27(18)19)10-24(31(48)49)43-29(46)26-22(34)11-17(12-23(26)35)45-13-16-9-20(16)28(45)33(39,40)41/h3-8,11-12,16,20,24,28H,9-10,13H2,1-2H3,(H,43,46)(H,48,49)/t16-,20-,24+,28-/m1/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 694.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(1R,2R,5S)-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).