2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide

C22H19N7O2 — CID 146592118

IUPAC2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide
SMILESC[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc2[nH]ncc2cc1-n1cccn1
InChIInChI=1S/C22H19N7O2/c1-12(16-10-18-15(11-25-28-18)8-19(16)29-6-2-5-26-29)31-20-9-14-7-13(22(24)30)3-4-17(14)27-21(20)23/h2-12H,1H3,(H2,23,27)(H2,24,30)(H,25,28)/t12-/m0/s1
InChIKeyAFNLQGLNMCZATE-LBPRGKRZSA-N
MW413.44 g/mol
LogP3.12
Rot. Bonds5

About 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide

2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide (PubChem CID 146592118) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide
PubChem CID146592118
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide
SMILESC[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc2[nH]ncc2cc1-n1cccn1
InChIInChI=1S/C22H19N7O2/c1-12(16-10-18-15(11-25-28-18)8-19(16)29-6-2-5-26-29)31-20-9-14-7-13(22(24)30)3-4-17(14)27-21(20)23/h2-12H,1H3,(H2,23,27)(H2,24,30)(H,25,28)/t12-/m0/s1
InChIKeyAFNLQGLNMCZATE-LBPRGKRZSA-N
XLogP3.12
TPSA137.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide (CID 146592118) is 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide is C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc2[nH]ncc2cc1-n1cccn1.
What is the InChIKey of 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide?
The InChIKey is AFNLQGLNMCZATE-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-12(16-10-18-15(11-25-28-18)8-19(16)29-6-2-5-26-29)31-20-9-14-7-13(22(24)30)3-4-17(14)27-21(20)23/h2-12H,1H3,(H2,23,27)(H2,24,30)(H,25,28)/t12-/m0/s1.
What are the key properties of 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide?
2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1S)-1-(5-pyrazol-1-yl-1H-indazol-6-yl)ethoxy]quinoline-6-carboxamide is sourced from PubChem (CID 146592118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).