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

C28H23F8N5O3 — CID 146583693

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583693) has the molecular formula C28H23F8N5O3 and a molecular weight of 629.51 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
• PubChem CID: 146583693
• Molecular Formula: C28H23F8N5O3
• Molecular Weight: 629.51 g/mol
• Exact Mass: 629.17
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(C)c3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C28H23F8N5O3/c1-3-20(27(31,32)33)39-14-10-17(29)21(18(30)11-14)25(42)40-19(26(43)44)12-15-4-5-16(24-38-8-9-41(15)24)23-22(28(34,35)36)13(2)6-7-37-23/h4-11,19-20,39H,3,12H2,1-2H3,(H,40,42)(H,43,44)/t19-,20+/m0/s1
• InChIKey: AYJIGKHDOQZMIW-VQTJNVASSA-N
• XLogP: 6.18
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583693) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-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-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(C)c3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The InChIKey is AYJIGKHDOQZMIW-VQTJNVASSA-N. The full InChI is InChI=1S/C28H23F8N5O3/c1-3-20(27(31,32)33)39-14-10-17(29)21(18(30)11-14)25(42)40-19(26(43)44)12-15-4-5-16(24-38-8-9-41(15)24)23-22(28(34,35)36)13(2)6-7-37-23/h4-11,19-20,39H,3,12H2,1-2H3,(H,40,42)(H,43,44)/t19-,20+/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 629.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).