2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid

C28H27F3N6O4 — CID 123648796

IUPAC2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N/C=C1\CCN(C(c2ccc3nnc(-c4ccc5ccc(C(=O)O)cc5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C28H27F3N6O4/c1-27(2,3)41-26(40)32-13-16-10-11-36(14-16)23(28(29,30)31)19-7-9-22-34-35-24(37(22)15-19)20-8-6-17-4-5-18(25(38)39)12-21(17)33-20/h4-9,12-13,15,23H,10-11,14H2,1-3H3,(H,32,40)(H,38,39)/b16-13+
InChIKeyLVVVNFDQHXVDRI-DTQAZKPQSA-N
MW568.56 g/mol
LogP5.36
Rot. Bonds5

About 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid

2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid (PubChem CID 123648796) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
PubChem CID123648796
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N/C=C1\CCN(C(c2ccc3nnc(-c4ccc5ccc(C(=O)O)cc5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C28H27F3N6O4/c1-27(2,3)41-26(40)32-13-16-10-11-36(14-16)23(28(29,30)31)19-7-9-22-34-35-24(37(22)15-19)20-8-6-17-4-5-18(25(38)39)12-21(17)33-20/h4-9,12-13,15,23H,10-11,14H2,1-3H3,(H,32,40)(H,38,39)/b16-13+
InChIKeyLVVVNFDQHXVDRI-DTQAZKPQSA-N
XLogP5.36
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid with MolForge

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Related Compounds

4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
4-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013269
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013433
2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid
CID 146559572
4-[3-(Dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride
CID 90678681
3-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-1-methylindazole-6-carboxylic acid
CID 67003213
[1-(2-Aminopyrimidin-4-yl)-6-(1-hydroxy-1-pyrimidin-2-ylethyl)indazol-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 68192755
[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
CID 70984099
[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
CID 70984125
2-(6-(1-((S)-3-(tert-butoxycarbonylamino)pyrrolidin-1-yl)-2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline-7-carboxylic acid
CID 70984597
2-[6-[2,2,2-Trifluoro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
CID 70984598
2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylquinoline-7-carboxamide
CID 71004774

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
The IUPAC name of 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid (CID 123648796) is 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid.
What is the SMILES notation for 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
The canonical SMILES for 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid is CC(C)(C)OC(=O)N/C=C1\CCN(C(c2ccc3nnc(-c4ccc5ccc(C(=O)O)cc5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
The InChIKey is LVVVNFDQHXVDRI-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-27(2,3)41-26(40)32-13-16-10-11-36(14-16)23(28(29,30)31)19-7-9-22-34-35-24(37(22)15-19)20-8-6-17-4-5-18(25(38)39)12-21(17)33-20/h4-9,12-13,15,23H,10-11,14H2,1-3H3,(H,32,40)(H,38,39)/b16-13+.
What are the key properties of 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid has a molecular weight of 568.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid is sourced from PubChem (CID 123648796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).