(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine

C22H21BrN4O2 — CID 57432102

IUPAC(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine
SMILESCOc1ccc([C@@H](Oc2ccc3c(cnn3-c3cccc(Br)c3)c2)[C@H](C)N)cn1
InChIInChI=1S/C22H21BrN4O2/c1-14(24)22(15-6-9-21(28-2)25-12-15)29-19-7-8-20-16(10-19)13-26-27(20)18-5-3-4-17(23)11-18/h3-14,22H,24H2,1-2H3/t14-,22-/m0/s1
InChIKeyMXSITHVOVGLOHC-FPTDNZKUSA-N
MW453.34 g/mol
LogP4.66
Rot. Bonds6

About (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine

(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine (PubChem CID 57432102) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine.

Molecular Properties

Compound Name(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine
PubChem CID57432102
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine
SMILESCOc1ccc([C@@H](Oc2ccc3c(cnn3-c3cccc(Br)c3)c2)[C@H](C)N)cn1
InChIInChI=1S/C22H21BrN4O2/c1-14(24)22(15-6-9-21(28-2)25-12-15)29-19-7-8-20-16(10-19)13-26-27(20)18-5-3-4-17(23)11-18/h3-14,22H,24H2,1-2H3/t14-,22-/m0/s1
InChIKeyMXSITHVOVGLOHC-FPTDNZKUSA-N
XLogP4.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine?
The IUPAC name of (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine (CID 57432102) is (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine.
What is the SMILES notation for (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine?
The canonical SMILES for (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine is COc1ccc([C@@H](Oc2ccc3c(cnn3-c3cccc(Br)c3)c2)[C@H](C)N)cn1.
What is the InChIKey of (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine?
The InChIKey is MXSITHVOVGLOHC-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-14(24)22(15-6-9-21(28-2)25-12-15)29-19-7-8-20-16(10-19)13-26-27(20)18-5-3-4-17(23)11-18/h3-14,22H,24H2,1-2H3/t14-,22-/m0/s1.
What are the key properties of (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine?
(1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine has a molecular weight of 453.34 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[1-(3-bromophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)propan-2-amine is sourced from PubChem (CID 57432102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).