(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine

C27H24N6O2 — CID 46226077

IUPAC(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12
InChIInChI=1S/C27H24N6O2/c1-16-23-10-17(4-5-25(23)33-32-16)24-11-21(13-30-26(24)18-6-8-34-14-18)35-15-20(28)9-19-12-31-27-22(19)3-2-7-29-27/h2-8,10-14,20H,9,15,28H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1
InChIKeyFJMIJFHXLDAZDQ-FQEVSTJZSA-N
MW464.53 g/mol
LogP5.02
Rot. Bonds7

About (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine

(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine (PubChem CID 46226077) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine
PubChem CID46226077
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12
InChIInChI=1S/C27H24N6O2/c1-16-23-10-17(4-5-25(23)33-32-16)24-11-21(13-30-26(24)18-6-8-34-14-18)35-15-20(28)9-19-12-31-27-22(19)3-2-7-29-27/h2-8,10-14,20H,9,15,28H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1
InChIKeyFJMIJFHXLDAZDQ-FQEVSTJZSA-N
XLogP5.02
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine (CID 46226077) is (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12.
What is the InChIKey of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine?
The InChIKey is FJMIJFHXLDAZDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-16-23-10-17(4-5-25(23)33-32-16)24-11-21(13-30-26(24)18-6-8-34-14-18)35-15-20(28)9-19-12-31-27-22(19)3-2-7-29-27/h2-8,10-14,20H,9,15,28H2,1H3,(H,29,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine?
(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine has a molecular weight of 464.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 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-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-amine is sourced from PubChem (CID 46226077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).