(2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C29H24N4O3 — CID 11554715

IUPAC(2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cnc(-c2ccoc2)c(-c2ccc3[nH]nc(-c4ccco4)c3c2)c1)Cc1ccccc1
InChIInChI=1S/C29H24N4O3/c30-22(13-19-5-2-1-3-6-19)18-36-23-15-24(28(31-16-23)21-10-12-34-17-21)20-8-9-26-25(14-20)29(33-32-26)27-7-4-11-35-27/h1-12,14-17,22H,13,18,30H2,(H,32,33)/t22-/m0/s1
InChIKeyROEBXIMSTBJDAT-QFIPXVFZSA-N
MW476.54 g/mol
LogP6.09
Rot. Bonds8

About (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11554715) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11554715
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name(2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cnc(-c2ccoc2)c(-c2ccc3[nH]nc(-c4ccco4)c3c2)c1)Cc1ccccc1
InChIInChI=1S/C29H24N4O3/c30-22(13-19-5-2-1-3-6-19)18-36-23-15-24(28(31-16-23)21-10-12-34-17-21)20-8-9-26-25(14-20)29(33-32-26)27-7-4-11-35-27/h1-12,14-17,22H,13,18,30H2,(H,32,33)/t22-/m0/s1
InChIKeyROEBXIMSTBJDAT-QFIPXVFZSA-N
XLogP6.09
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11554715) is (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine is N[C@H](COc1cnc(-c2ccoc2)c(-c2ccc3[nH]nc(-c4ccco4)c3c2)c1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is ROEBXIMSTBJDAT-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H24N4O3/c30-22(13-19-5-2-1-3-6-19)18-36-23-15-24(28(31-16-23)21-10-12-34-17-21)20-8-9-26-25(14-20)29(33-32-26)27-7-4-11-35-27/h1-12,14-17,22H,13,18,30H2,(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 476.54 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(furan-3-yl)-5-[3-(furan-2-yl)-1H-indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11554715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).