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

C27H27F3N6O4 — CID 71469054

IUPAC2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]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@@H]1CCN([C@@H](c2ccc3nnc(-c4ccc5ccc(C(=O)O)cc5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C27H27F3N6O4/c1-26(2,3)40-25(39)31-18-10-11-35(14-18)22(27(28,29)30)17-7-9-21-33-34-23(36(21)13-17)19-8-6-15-4-5-16(24(37)38)12-20(15)32-19/h4-9,12-13,18,22H,10-11,14H2,1-3H3,(H,31,39)(H,37,38)/t18-,22+/m1/s1
InChIKeyXJRSILKHGVMFOH-GCJKJVERSA-N
MW556.55 g/mol
LogP4.85
Rot. Bonds5

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

2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid (PubChem CID 71469054) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
PubChem CID71469054
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]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@@H]1CCN([C@@H](c2ccc3nnc(-c4ccc5ccc(C(=O)O)cc5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C27H27F3N6O4/c1-26(2,3)40-25(39)31-18-10-11-35(14-18)22(27(28,29)30)17-7-9-21-33-34-23(36(21)13-17)19-8-6-15-4-5-16(24(37)38)12-20(15)32-19/h4-9,12-13,18,22H,10-11,14H2,1-3H3,(H,31,39)(H,37,38)/t18-,22+/m1/s1
InChIKeyXJRSILKHGVMFOH-GCJKJVERSA-N
XLogP4.85
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
The IUPAC name of 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-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 71469054) is 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
The canonical SMILES for 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]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@@H]1CCN([C@@H](c2ccc3nnc(-c4ccc5ccc(C(=O)O)cc5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
The InChIKey is XJRSILKHGVMFOH-GCJKJVERSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2,3)40-25(39)31-18-10-11-35(14-18)22(27(28,29)30)17-7-9-21-33-34-23(36(21)13-17)19-8-6-15-4-5-16(24(37)38)12-20(15)32-19/h4-9,12-13,18,22H,10-11,14H2,1-3H3,(H,31,39)(H,37,38)/t18-,22+/m1/s1.
What are the key properties of 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid?
2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid has a molecular weight of 556.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid is sourced from PubChem (CID 71469054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).