(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine

C28H25FN6O — CID 69132623

IUPAC(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESCc1[nH]nc2cc(F)c(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccc[nH]3)cc12
InChIInChI=1S/C28H25FN6O/c1-16-21-11-22(24(29)12-27(21)35-34-16)23-10-19(14-33-28(23)26-7-4-8-31-26)36-15-18(30)9-17-13-32-25-6-3-2-5-20(17)25/h2-8,10-14,18,31-32H,9,15,30H2,1H3,(H,34,35)/t18-/m0/s1
InChIKeyCGSZJYSHNFRNBB-SFHVURJKSA-N
MW480.55 g/mol
LogP5.50
Rot. Bonds7

About (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine

(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 69132623) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID69132623
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESCc1[nH]nc2cc(F)c(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccc[nH]3)cc12
InChIInChI=1S/C28H25FN6O/c1-16-21-11-22(24(29)12-27(21)35-34-16)23-10-19(14-33-28(23)26-7-4-8-31-26)36-15-18(30)9-17-13-32-25-6-3-2-5-20(17)25/h2-8,10-14,18,31-32H,9,15,30H2,1H3,(H,34,35)/t18-/m0/s1
InChIKeyCGSZJYSHNFRNBB-SFHVURJKSA-N
XLogP5.50
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 69132623) is (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is Cc1[nH]nc2cc(F)c(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccc[nH]3)cc12.
What is the InChIKey of (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is CGSZJYSHNFRNBB-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-16-21-11-22(24(29)12-27(21)35-34-16)23-10-19(14-33-28(23)26-7-4-8-31-26)36-15-18(30)9-17-13-32-25-6-3-2-5-20(17)25/h2-8,10-14,18,31-32H,9,15,30H2,1H3,(H,34,35)/t18-/m0/s1.
What are the key properties of (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 480.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(6-fluoro-3-methyl-2H-indazol-5-yl)-6-(1H-pyrrol-2-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 69132623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).