(2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid

C44H42F10N6O6 — CID 158408513

IUPAC(2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C)cc3F)C(=O)O)n3ccnc23)c(=O)n1C.O=C(O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C31H30F5N5O4.C13H12F5NO2/c1-16-6-4-5-10-40(16)19-13-22(32)26(23(33)14-19)28(42)38-24(30(44)45)15-18-7-8-20(27-37-9-11-41(18)27)25-21(31(34,35)36)12-17(2)39(3)29(25)43;14-8-5-7(6-9(15)11(8)12(20)21)19-4-2-1-3-10(19)13(16,17)18/h7-9,11-14,16,24H,4-6,10,15H2,1-3H3,(H,38,42)(H,44,45);5-6,10H,1-4H2,(H,20,21)/t16-,24-;10-/m01/s1
InChIKeyGYZRFASUOFICEI-DVWNLUQRSA-N
MW940.84 g/mol
LogP8.69
Rot. Bonds9

About (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid

(2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid (PubChem CID 158408513) has the molecular formula C44H42F10N6O6 and a molecular weight of 940.84 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid
PubChem CID158408513
Molecular FormulaC44H42F10N6O6
Molecular Weight940.84 g/mol
Exact Mass940.30
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C)cc3F)C(=O)O)n3ccnc23)c(=O)n1C.O=C(O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C31H30F5N5O4.C13H12F5NO2/c1-16-6-4-5-10-40(16)19-13-22(32)26(23(33)14-19)28(42)38-24(30(44)45)15-18-7-8-20(27-37-9-11-41(18)27)25-21(31(34,35)36)12-17(2)39(3)29(25)43;14-8-5-7(6-9(15)11(8)12(20)21)19-4-2-1-3-10(19)13(16,17)18/h7-9,11-14,16,24H,4-6,10,15H2,1-3H3,(H,38,42)(H,44,45);5-6,10H,1-4H2,(H,20,21)/t16-,24-;10-/m01/s1
InChIKeyGYZRFASUOFICEI-DVWNLUQRSA-N
XLogP8.69
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.84
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid with MolForge

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
N-(1-ethylpiperidin-4-yl)-4-[[5-fluoro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 156282972
4-[[5-fluoro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 156282979
US10087188, Example 191
CID 121455541
US10087188, Example 176
CID 121455545
US10087188, Example 193
CID 121455584
US10087188, Example 26
CID 121455605
US10087188, Example 206
CID 121455618
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid (CID 158408513) is (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCCC[C@@H]4C)cc3F)C(=O)O)n3ccnc23)c(=O)n1C.O=C(O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The InChIKey is GYZRFASUOFICEI-DVWNLUQRSA-N. The full InChI is InChI=1S/C31H30F5N5O4.C13H12F5NO2/c1-16-6-4-5-10-40(16)19-13-22(32)26(23(33)14-19)28(42)38-24(30(44)45)15-18-7-8-20(27-37-9-11-41(18)27)25-21(31(34,35)36)12-17(2)39(3)29(25)43;14-8-5-7(6-9(15)11(8)12(20)21)19-4-2-1-3-10(19)13(16,17)18/h7-9,11-14,16,24H,4-6,10,15H2,1-3H3,(H,38,42)(H,44,45);5-6,10H,1-4H2,(H,20,21)/t16-,24-;10-/m01/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid?
(2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid has a molecular weight of 940.84 g/mol, XLogP of 8.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(2S)-2-methylpiperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 158408513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).