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

C29H25N5O2 — CID 11627043

IUPAC(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cnc(-c2ccc[nH]2)c(-c2ccc3[nH]nc(-c4ccco4)c3c2)c1)Cc1ccccc1
InChIInChI=1S/C29H25N5O2/c30-21(14-19-6-2-1-3-7-19)18-36-22-16-23(28(32-17-22)26-8-4-12-31-26)20-10-11-25-24(15-20)29(34-33-25)27-9-5-13-35-27/h1-13,15-17,21,31H,14,18,30H2,(H,33,34)/t21-/m0/s1
InChIKeyCTZQQUVWHPUJAS-NRFANRHFSA-N
MW475.55 g/mol
LogP5.83
Rot. Bonds8

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

(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11627043) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11627043
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESN[C@H](COc1cnc(-c2ccc[nH]2)c(-c2ccc3[nH]nc(-c4ccco4)c3c2)c1)Cc1ccccc1
InChIInChI=1S/C29H25N5O2/c30-21(14-19-6-2-1-3-7-19)18-36-22-16-23(28(32-17-22)26-8-4-12-31-26)20-10-11-25-24(15-20)29(34-33-25)27-9-5-13-35-27/h1-13,15-17,21,31H,14,18,30H2,(H,33,34)/t21-/m0/s1
InChIKeyCTZQQUVWHPUJAS-NRFANRHFSA-N
XLogP5.83
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11627043) is (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is N[C@H](COc1cnc(-c2ccc[nH]2)c(-c2ccc3[nH]nc(-c4ccco4)c3c2)c1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is CTZQQUVWHPUJAS-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25N5O2/c30-21(14-19-6-2-1-3-7-19)18-36-22-16-23(28(32-17-22)26-8-4-12-31-26)20-10-11-25-24(15-20)29(34-33-25)27-9-5-13-35-27/h1-13,15-17,21,31H,14,18,30H2,(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 475.55 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[3-(furan-2-yl)-1H-indazol-5-yl]-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11627043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).