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

C29H23F8N5O4 — CID 146583553

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)n1
InChIInChI=1S/C29H23F8N5O4/c1-14-2-5-18(28(32,33)34)24(39-14)17-4-3-15(42-7-6-38-25(17)42)12-21(27(44)45)40-26(43)23-19(30)10-16(11-20(23)31)41-8-9-46-13-22(41)29(35,36)37/h2-7,10-11,21-22H,8-9,12-13H2,1H3,(H,40,43)(H,44,45)/t21-,22+/m0/s1
InChIKeyATTHIHXKKKYVIB-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-[6-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583553) 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-[6-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583553
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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)n1
InChIInChI=1S/C29H23F8N5O4/c1-14-2-5-18(28(32,33)34)24(39-14)17-4-3-15(42-7-6-38-25(17)42)12-21(27(44)45)40-26(43)23-19(30)10-16(11-20(23)31)41-8-9-46-13-22(41)29(35,36)37/h2-7,10-11,21-22H,8-9,12-13H2,1H3,(H,40,43)(H,44,45)/t21-,22+/m0/s1
InChIKeyATTHIHXKKKYVIB-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-[6-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-[6-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583553) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-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-[6-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)n1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is ATTHIHXKKKYVIB-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H23F8N5O4/c1-14-2-5-18(28(32,33)34)24(39-14)17-4-3-15(42-7-6-38-25(17)42)12-21(27(44)45)40-26(43)23-19(30)10-16(11-20(23)31)41-8-9-46-13-22(41)29(35,36)37/h2-7,10-11,21-22H,8-9,12-13H2,1H3,(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-[6-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-[6-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).