(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

C29H23F8N5O4 — CID 146583581

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F8N5O4/c1-14-8-18(28(32,33)34)24(39-12-14)17-3-2-15(42-5-4-38-25(17)42)11-21(27(44)45)40-26(43)23-19(30)9-16(10-20(23)31)41-6-7-46-13-22(41)29(35,36)37/h2-5,8-10,12,21-22H,6-7,11,13H2,1H3,(H,40,43)(H,44,45)/t21-,22+/m0/s1
InChIKeyLCGWDRVTVXIEJT-FCHUYYIVSA-N
MW657.52 g/mol
LogP5.19
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583581) has the molecular formula C29H23F8N5O4 and a molecular weight of 657.52 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583581
Molecular FormulaC29H23F8N5O4
Molecular Weight657.52 g/mol
Exact Mass657.16
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F8N5O4/c1-14-8-18(28(32,33)34)24(39-12-14)17-3-2-15(42-5-4-38-25(17)42)11-21(27(44)45)40-26(43)23-19(30)9-16(10-20(23)31)41-6-7-46-13-22(41)29(35,36)37/h2-5,8-10,12,21-22H,6-7,11,13H2,1H3,(H,40,43)(H,44,45)/t21-,22+/m0/s1
InChIKeyLCGWDRVTVXIEJT-FCHUYYIVSA-N
XLogP5.19
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583581) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cc1cnc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is LCGWDRVTVXIEJT-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H23F8N5O4/c1-14-8-18(28(32,33)34)24(39-12-14)17-3-2-15(42-5-4-38-25(17)42)11-21(27(44)45)40-26(43)23-19(30)9-16(10-20(23)31)41-6-7-46-13-22(41)29(35,36)37/h2-5,8-10,12,21-22H,6-7,11,13H2,1H3,(H,40,43)(H,44,45)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 657.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).