2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone

C31H22F2N4O3 — CID 157103107

IUPAC2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncnc5)ncc34)c(F)c2)CC1
InChIInChI=1S/C31H22F2N4O3/c32-22-4-1-19(2-5-22)12-29(38)31(8-9-31)30(39)13-20-3-6-28(24(33)11-20)40-27-7-10-36-26-14-25(37-17-23(26)27)21-15-34-18-35-16-21/h1-7,10-11,14-18H,8-9,12-13H2
InChIKeyDWWGKIVRJXVZOZ-UHFFFAOYSA-N
MW536.54 g/mol
LogP5.86
Rot. Bonds9

About 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone

2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone (PubChem CID 157103107) has the molecular formula C31H22F2N4O3 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone
PubChem CID157103107
Molecular FormulaC31H22F2N4O3
Molecular Weight536.54 g/mol
Exact Mass536.17
IUPAC Name2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncnc5)ncc34)c(F)c2)CC1
InChIInChI=1S/C31H22F2N4O3/c32-22-4-1-19(2-5-22)12-29(38)31(8-9-31)30(39)13-20-3-6-28(24(33)11-20)40-27-7-10-36-26-14-25(37-17-23(26)27)21-15-34-18-35-16-21/h1-7,10-11,14-18H,8-9,12-13H2
InChIKeyDWWGKIVRJXVZOZ-UHFFFAOYSA-N
XLogP5.86
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone (CID 157103107) is 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone is O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncnc5)ncc34)c(F)c2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone?
The InChIKey is DWWGKIVRJXVZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O3/c32-22-4-1-19(2-5-22)12-29(38)31(8-9-31)30(39)13-20-3-6-28(24(33)11-20)40-27-7-10-36-26-14-25(37-17-23(26)27)21-15-34-18-35-16-21/h1-7,10-11,14-18H,8-9,12-13H2.
What are the key properties of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone?
2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone has a molecular weight of 536.54 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone is sourced from PubChem (CID 157103107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).