2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

C28H24ClFN6O3 — CID 171481438

IUPAC2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(CC1CNC1)Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3)cc2Cl)ccn1
InChIInChI=1S/C28H24ClFN6O3/c29-23-13-20(34-27-22(2-1-10-33-27)28(38)35-19-5-3-18(30)4-6-19)7-8-24(23)39-21-9-11-32-25(14-21)36-26(37)12-17-15-31-16-17/h1-11,13-14,17,31H,12,15-16H2,(H,33,34)(H,35,38)(H,32,36,37)
InChIKeyBLNSTYKVQBTORE-UHFFFAOYSA-N
MW546.99 g/mol
LogP5.61
Rot. Bonds9

About 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 171481438) has the molecular formula C28H24ClFN6O3 and a molecular weight of 546.99 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID171481438
Molecular FormulaC28H24ClFN6O3
Molecular Weight546.99 g/mol
Exact Mass546.16
IUPAC Name2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(CC1CNC1)Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3)cc2Cl)ccn1
InChIInChI=1S/C28H24ClFN6O3/c29-23-13-20(34-27-22(2-1-10-33-27)28(38)35-19-5-3-18(30)4-6-19)7-8-24(23)39-21-9-11-32-25(14-21)36-26(37)12-17-15-31-16-17/h1-11,13-14,17,31H,12,15-16H2,(H,33,34)(H,35,38)(H,32,36,37)
InChIKeyBLNSTYKVQBTORE-UHFFFAOYSA-N
XLogP5.61
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 171481438) is 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(CC1CNC1)Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3)cc2Cl)ccn1.
What is the InChIKey of 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is BLNSTYKVQBTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O3/c29-23-13-20(34-27-22(2-1-10-33-27)28(38)35-19-5-3-18(30)4-6-19)7-8-24(23)39-21-9-11-32-25(14-21)36-26(37)12-17-15-31-16-17/h1-11,13-14,17,31H,12,15-16H2,(H,33,34)(H,35,38)(H,32,36,37).
What are the key properties of 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 546.99 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-(azetidin-3-yl)acetyl]amino]-4-pyridinyl]oxy]-3-chloroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 171481438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).