(2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine

C28H25FN6O — CID 69132210

IUPAC(2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3cc(NC[C@@H](N)Cc4c[nH]c5ccc(F)cc45)cnc3-c3ccoc3)cc12
InChIInChI=1S/C28H25FN6O/c1-16-23-9-17(2-4-27(23)35-34-16)25-11-22(14-33-28(25)18-6-7-36-15-18)31-13-21(30)8-19-12-32-26-5-3-20(29)10-24(19)26/h2-7,9-12,14-15,21,31-32H,8,13,30H2,1H3,(H,34,35)/t21-/m0/s1
InChIKeyAUBJSIPVYMJMGV-NRFANRHFSA-N
MW480.55 g/mol
LogP5.80
Rot. Bonds7

About (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine

(2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine (PubChem CID 69132210) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine
PubChem CID69132210
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name(2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3cc(NC[C@@H](N)Cc4c[nH]c5ccc(F)cc45)cnc3-c3ccoc3)cc12
InChIInChI=1S/C28H25FN6O/c1-16-23-9-17(2-4-27(23)35-34-16)25-11-22(14-33-28(25)18-6-7-36-15-18)31-13-21(30)8-19-12-32-26-5-3-20(29)10-24(19)26/h2-7,9-12,14-15,21,31-32H,8,13,30H2,1H3,(H,34,35)/t21-/m0/s1
InChIKeyAUBJSIPVYMJMGV-NRFANRHFSA-N
XLogP5.80
TPSA108.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine (CID 69132210) is (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine is Cc1[nH]nc2ccc(-c3cc(NC[C@@H](N)Cc4c[nH]c5ccc(F)cc45)cnc3-c3ccoc3)cc12.
What is the InChIKey of (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine?
The InChIKey is AUBJSIPVYMJMGV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-16-23-9-17(2-4-27(23)35-34-16)25-11-22(14-33-28(25)18-6-7-36-15-18)31-13-21(30)8-19-12-32-26-5-3-20(29)10-24(19)26/h2-7,9-12,14-15,21,31-32H,8,13,30H2,1H3,(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine?
(2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine has a molecular weight of 480.55 g/mol, XLogP of 5.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-fluoro-1H-indol-3-yl)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]propane-1,2-diamine is sourced from PubChem (CID 69132210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).