(2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile

C22H19FN6O2 — CID 151174197

IUPAC(2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile
SMILESCOc1cccc(F)c1-c1cc2c(/C(C)=N/c3cnn([C@@H](C)C#N)c3)c(O)[nH]c2cn1
InChIInChI=1S/C22H19FN6O2/c1-12(8-24)29-11-14(9-26-29)27-13(2)20-15-7-17(25-10-18(15)28-22(20)30)21-16(23)5-4-6-19(21)31-3/h4-7,9-12,28,30H,1-3H3/b27-13+/t12-/m0/s1
InChIKeyFSIUVIFDLJJHIM-KDRHTLKNSA-N
MW418.43 g/mol
LogP4.50
Rot. Bonds5

About (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile

(2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile (PubChem CID 151174197) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile
PubChem CID151174197
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name(2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile
SMILESCOc1cccc(F)c1-c1cc2c(/C(C)=N/c3cnn([C@@H](C)C#N)c3)c(O)[nH]c2cn1
InChIInChI=1S/C22H19FN6O2/c1-12(8-24)29-11-14(9-26-29)27-13(2)20-15-7-17(25-10-18(15)28-22(20)30)21-16(23)5-4-6-19(21)31-3/h4-7,9-12,28,30H,1-3H3/b27-13+/t12-/m0/s1
InChIKeyFSIUVIFDLJJHIM-KDRHTLKNSA-N
XLogP4.50
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile?
The IUPAC name of (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile (CID 151174197) is (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile is COc1cccc(F)c1-c1cc2c(/C(C)=N/c3cnn([C@@H](C)C#N)c3)c(O)[nH]c2cn1.
What is the InChIKey of (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile?
The InChIKey is FSIUVIFDLJJHIM-KDRHTLKNSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-12(8-24)29-11-14(9-26-29)27-13(2)20-15-7-17(25-10-18(15)28-22(20)30)21-16(23)5-4-6-19(21)31-3/h4-7,9-12,28,30H,1-3H3/b27-13+/t12-/m0/s1.
What are the key properties of (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile?
(2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile has a molecular weight of 418.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[1-[5-(2-fluoro-6-methoxyphenyl)-2-hydroxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethylideneamino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 151174197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).