2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid

C28H27FN6O5 — CID 146591794

IUPAC2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1NC(=O)OC(C)(C)C)c1cc2nn(CC(=O)O)cc2cc1-n1cccn1
InChIInChI=1S/C28H27FN6O5/c1-16(20-13-22-18(14-34(33-22)15-25(36)37)11-23(20)35-9-5-8-30-35)39-24-12-17-10-19(29)6-7-21(17)31-26(24)32-27(38)40-28(2,3)4/h5-14,16H,15H2,1-4H3,(H,36,37)(H,31,32,38)/t16-/m0/s1
InChIKeyFRFATAYTVCJGCW-INIZCTEOSA-N
MW546.56 g/mol
LogP5.48
Rot. Bonds7

About 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid

2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid (PubChem CID 146591794) has the molecular formula C28H27FN6O5 and a molecular weight of 546.56 g/mol. Its IUPAC name is 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid
PubChem CID146591794
Molecular FormulaC28H27FN6O5
Molecular Weight546.56 g/mol
Exact Mass546.20
IUPAC Name2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1NC(=O)OC(C)(C)C)c1cc2nn(CC(=O)O)cc2cc1-n1cccn1
InChIInChI=1S/C28H27FN6O5/c1-16(20-13-22-18(14-34(33-22)15-25(36)37)11-23(20)35-9-5-8-30-35)39-24-12-17-10-19(29)6-7-21(17)31-26(24)32-27(38)40-28(2,3)4/h5-14,16H,15H2,1-4H3,(H,36,37)(H,31,32,38)/t16-/m0/s1
InChIKeyFRFATAYTVCJGCW-INIZCTEOSA-N
XLogP5.48
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid?
The IUPAC name of 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid (CID 146591794) is 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid is C[C@H](Oc1cc2cc(F)ccc2nc1NC(=O)OC(C)(C)C)c1cc2nn(CC(=O)O)cc2cc1-n1cccn1.
What is the InChIKey of 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid?
The InChIKey is FRFATAYTVCJGCW-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27FN6O5/c1-16(20-13-22-18(14-34(33-22)15-25(36)37)11-23(20)35-9-5-8-30-35)39-24-12-17-10-19(29)6-7-21(17)31-26(24)32-27(38)40-28(2,3)4/h5-14,16H,15H2,1-4H3,(H,36,37)(H,31,32,38)/t16-/m0/s1.
What are the key properties of 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid?
2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid has a molecular weight of 546.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S)-1-[6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-2-yl]acetic acid is sourced from PubChem (CID 146591794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).