6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide

C25H27FN6O3 — CID 66841364

IUPAC6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(F)c(NC(=O)N3CCCC3)c2)cc1NC(CO)c1ccccc1
InChIInChI=1S/C25H27FN6O3/c26-19-9-8-17(12-21(19)31-25(35)32-10-4-5-11-32)29-23-13-20(18(14-28-23)24(27)34)30-22(15-33)16-6-2-1-3-7-16/h1-3,6-9,12-14,22,33H,4-5,10-11,15H2,(H2,27,34)(H,31,35)(H2,28,29,30)
InChIKeyJZLXMLKFPLSZAZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.84
Rot. Bonds8

About 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide

6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide (PubChem CID 66841364) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide
PubChem CID66841364
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(F)c(NC(=O)N3CCCC3)c2)cc1NC(CO)c1ccccc1
InChIInChI=1S/C25H27FN6O3/c26-19-9-8-17(12-21(19)31-25(35)32-10-4-5-11-32)29-23-13-20(18(14-28-23)24(27)34)30-22(15-33)16-6-2-1-3-7-16/h1-3,6-9,12-14,22,33H,4-5,10-11,15H2,(H2,27,34)(H,31,35)(H2,28,29,30)
InChIKeyJZLXMLKFPLSZAZ-UHFFFAOYSA-N
XLogP3.84
TPSA132.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide (CID 66841364) is 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(F)c(NC(=O)N3CCCC3)c2)cc1NC(CO)c1ccccc1.
What is the InChIKey of 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide?
The InChIKey is JZLXMLKFPLSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c26-19-9-8-17(12-21(19)31-25(35)32-10-4-5-11-32)29-23-13-20(18(14-28-23)24(27)34)30-22(15-33)16-6-2-1-3-7-16/h1-3,6-9,12-14,22,33H,4-5,10-11,15H2,(H2,27,34)(H,31,35)(H2,28,29,30).
What are the key properties of 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide?
6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(pyrrolidine-1-carbonylamino)anilino]-4-[(2-hydroxy-1-phenylethyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 66841364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).