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

C28H21F8N5O4 — CID 146583538

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ncccc2C(F)(F)F)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C28H21F8N5O4/c29-18-10-15(40-8-9-45-13-21(40)28(34,35)36)11-19(30)22(18)25(42)39-20(26(43)44)12-14-3-4-16(24-38-6-7-41(14)24)23-17(27(31,32)33)2-1-5-37-23/h1-7,10-11,20-21H,8-9,12-13H2,(H,39,42)(H,43,44)/t20-,21+/m0/s1
InChIKeyNHGKOBLFNRXIAJ-LEWJYISDSA-N
MW643.49 g/mol
LogP4.89
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[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-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583538) has the molecular formula C28H21F8N5O4 and a molecular weight of 643.49 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[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-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583538
Molecular FormulaC28H21F8N5O4
Molecular Weight643.49 g/mol
Exact Mass643.15
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ncccc2C(F)(F)F)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C28H21F8N5O4/c29-18-10-15(40-8-9-45-13-21(40)28(34,35)36)11-19(30)22(18)25(42)39-20(26(43)44)12-14-3-4-16(24-38-6-7-41(14)24)23-17(27(31,32)33)2-1-5-37-23/h1-7,10-11,20-21H,8-9,12-13H2,(H,39,42)(H,43,44)/t20-,21+/m0/s1
InChIKeyNHGKOBLFNRXIAJ-LEWJYISDSA-N
XLogP4.89
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.49
LogP ≤ 54.89
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-[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-[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-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583538) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[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-[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-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ncccc2C(F)(F)F)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is NHGKOBLFNRXIAJ-LEWJYISDSA-N. The full InChI is InChI=1S/C28H21F8N5O4/c29-18-10-15(40-8-9-45-13-21(40)28(34,35)36)11-19(30)22(18)25(42)39-20(26(43)44)12-14-3-4-16(24-38-6-7-41(14)24)23-17(27(31,32)33)2-1-5-37-23/h1-7,10-11,20-21H,8-9,12-13H2,(H,39,42)(H,43,44)/t20-,21+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[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-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 643.49 g/mol, XLogP of 4.89, 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-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).