3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid

C36H42F3N5O4 — CID 170000081

IUPAC3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid
SMILESCc1cc(C)c(-c2cc(C(CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN4CCC4)c(C(F)(F)F)cc3=O)cn3ccnc23)c(C)c1
InChIInChI=1S/C36H42F3N5O4/c1-21(2)13-30(44-20-25(7-11-42-9-6-10-42)28(17-31(44)45)36(37,38)39)35(48)41-29(18-32(46)47)26-16-27(34-40-8-12-43(34)19-26)33-23(4)14-22(3)15-24(33)5/h8,12,14-17,19-21,29-30H,6-7,9-11,13,18H2,1-5H3,(H,41,48)(H,46,47)/t29?,30-/m0/s1
InChIKeyMUNAQPNIVWSRHN-ZSXSBBPPSA-N
MW665.76 g/mol
LogP6.27
Rot. Bonds12

About 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid

3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid (PubChem CID 170000081) has the molecular formula C36H42F3N5O4 and a molecular weight of 665.76 g/mol. Its IUPAC name is 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid
PubChem CID170000081
Molecular FormulaC36H42F3N5O4
Molecular Weight665.76 g/mol
Exact Mass665.32
IUPAC Name3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid
SMILESCc1cc(C)c(-c2cc(C(CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN4CCC4)c(C(F)(F)F)cc3=O)cn3ccnc23)c(C)c1
InChIInChI=1S/C36H42F3N5O4/c1-21(2)13-30(44-20-25(7-11-42-9-6-10-42)28(17-31(44)45)36(37,38)39)35(48)41-29(18-32(46)47)26-16-27(34-40-8-12-43(34)19-26)33-23(4)14-22(3)15-24(33)5/h8,12,14-17,19-21,29-30H,6-7,9-11,13,18H2,1-5H3,(H,41,48)(H,46,47)/t29?,30-/m0/s1
InChIKeyMUNAQPNIVWSRHN-ZSXSBBPPSA-N
XLogP6.27
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid (CID 170000081) is 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid is Cc1cc(C)c(-c2cc(C(CC(=O)O)NC(=O)[C@H](CC(C)C)n3cc(CCN4CCC4)c(C(F)(F)F)cc3=O)cn3ccnc23)c(C)c1.
What is the InChIKey of 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid?
The InChIKey is MUNAQPNIVWSRHN-ZSXSBBPPSA-N. The full InChI is InChI=1S/C36H42F3N5O4/c1-21(2)13-30(44-20-25(7-11-42-9-6-10-42)28(17-31(44)45)36(37,38)39)35(48)41-29(18-32(46)47)26-16-27(34-40-8-12-43(34)19-26)33-23(4)14-22(3)15-24(33)5/h8,12,14-17,19-21,29-30H,6-7,9-11,13,18H2,1-5H3,(H,41,48)(H,46,47)/t29?,30-/m0/s1.
What are the key properties of 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid?
3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid has a molecular weight of 665.76 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(2,4,6-trimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoic acid is sourced from PubChem (CID 170000081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).