2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid

C23H18F2N6O3 — CID 146591799

IUPAC2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid
SMILESC[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1
InChIInChI=1S/C23H18F2N6O3/c1-12(34-20-7-13-5-15(24)8-17(25)22(13)29-23(20)26)16-9-18-14(10-28-31(18)11-21(32)33)6-19(16)30-4-2-3-27-30/h2-10,12H,11H2,1H3,(H2,26,29)(H,32,33)/t12-/m0/s1
InChIKeyUPPOONTUPBOYDO-LBPRGKRZSA-N
MW464.43 g/mol
LogP3.86
Rot. Bonds6

About 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid

2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid (PubChem CID 146591799) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid
PubChem CID146591799
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid
SMILESC[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1
InChIInChI=1S/C23H18F2N6O3/c1-12(34-20-7-13-5-15(24)8-17(25)22(13)29-23(20)26)16-9-18-14(10-28-31(18)11-21(32)33)6-19(16)30-4-2-3-27-30/h2-10,12H,11H2,1H3,(H2,26,29)(H,32,33)/t12-/m0/s1
InChIKeyUPPOONTUPBOYDO-LBPRGKRZSA-N
XLogP3.86
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid (CID 146591799) is 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid is C[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1.
What is the InChIKey of 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
The InChIKey is UPPOONTUPBOYDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c1-12(34-20-7-13-5-15(24)8-17(25)22(13)29-23(20)26)16-9-18-14(10-28-31(18)11-21(32)33)6-19(16)30-4-2-3-27-30/h2-10,12H,11H2,1H3,(H2,26,29)(H,32,33)/t12-/m0/s1.
What are the key properties of 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid has a molecular weight of 464.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid is sourced from PubChem (CID 146591799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).