1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one

C29H23FN4O3S — CID 58541357

IUPAC1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(F)c1Oc1ccc(N(c2ccccn2)c2ccccn2)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C29H23FN4O3S/c1-36-25-8-6-7-23(30)29(25)37-24-12-11-21(17-20(24)18-22(35)19-28-33-15-16-38-28)34(26-9-2-4-13-31-26)27-10-3-5-14-32-27/h2-17H,18-19H2,1H3
InChIKeyYMLOYUZOVZNDJX-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.70
Rot. Bonds10

About 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one

1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58541357) has the molecular formula C29H23FN4O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58541357
Molecular FormulaC29H23FN4O3S
Molecular Weight526.59 g/mol
Exact Mass526.15
IUPAC Name1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCOc1cccc(F)c1Oc1ccc(N(c2ccccn2)c2ccccn2)cc1CC(=O)Cc1nccs1
InChIInChI=1S/C29H23FN4O3S/c1-36-25-8-6-7-23(30)29(25)37-24-12-11-21(17-20(24)18-22(35)19-28-33-15-16-38-28)34(26-9-2-4-13-31-26)27-10-3-5-14-32-27/h2-17H,18-19H2,1H3
InChIKeyYMLOYUZOVZNDJX-UHFFFAOYSA-N
XLogP6.70
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one (CID 58541357) is 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is COc1cccc(F)c1Oc1ccc(N(c2ccccn2)c2ccccn2)cc1CC(=O)Cc1nccs1.
What is the InChIKey of 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is YMLOYUZOVZNDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3S/c1-36-25-8-6-7-23(30)29(25)37-24-12-11-21(17-20(24)18-22(35)19-28-33-15-16-38-28)34(26-9-2-4-13-31-26)27-10-3-5-14-32-27/h2-17H,18-19H2,1H3.
What are the key properties of 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one?
1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 526.59 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dipyridin-2-ylamino)-2-(2-fluoro-6-methoxyphenoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58541357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).