(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid

C31H20Cl2F6N4O3 — CID 146583436

IUPAC(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccn12)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
InChIInChI=1S/C31H20Cl2F6N4O3/c32-20-10-16(34)11-21(33)25(20)19-7-6-18(43-9-8-40-28(19)43)14-24(30(45)46)42-29(44)26-22(35)12-17(13-23(26)36)41-27(31(37,38)39)15-4-2-1-3-5-15/h1-13,24,27,41H,14H2,(H,42,44)(H,45,46)/t24-,27+/m0/s1
InChIKeyVLLICQRVOAHKEM-RPLLCQBOSA-N
MW681.42 g/mol
LogP7.87
Rot. Bonds9

About (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid

(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146583436) has the molecular formula C31H20Cl2F6N4O3 and a molecular weight of 681.42 g/mol. Its IUPAC name is (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
PubChem CID146583436
Molecular FormulaC31H20Cl2F6N4O3
Molecular Weight681.42 g/mol
Exact Mass680.08
IUPAC Name(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccn12)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
InChIInChI=1S/C31H20Cl2F6N4O3/c32-20-10-16(34)11-21(33)25(20)19-7-6-18(43-9-8-40-28(19)43)14-24(30(45)46)42-29(44)26-22(35)12-17(13-23(26)36)41-27(31(37,38)39)15-4-2-1-3-5-15/h1-13,24,27,41H,14H2,(H,42,44)(H,45,46)/t24-,27+/m0/s1
InChIKeyVLLICQRVOAHKEM-RPLLCQBOSA-N
XLogP7.87
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.42
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid (CID 146583436) is (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2nccn12)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F.
What is the InChIKey of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is VLLICQRVOAHKEM-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H20Cl2F6N4O3/c32-20-10-16(34)11-21(33)25(20)19-7-6-18(43-9-8-40-28(19)43)14-24(30(45)46)42-29(44)26-22(35)12-17(13-23(26)36)41-27(31(37,38)39)15-4-2-1-3-5-15/h1-13,24,27,41H,14H2,(H,42,44)(H,45,46)/t24-,27+/m0/s1.
What are the key properties of (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 681.42 g/mol, XLogP of 7.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146583436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).