1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea

C18H15F2N5O2 — CID 21034140

IUPAC1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)Nc2ccc(F)c(F)c2OCc2cccnc2)cn1
InChIInChI=1S/C18H15F2N5O2/c1-11-7-23-15(9-22-11)25-18(26)24-14-5-4-13(19)16(20)17(14)27-10-12-3-2-6-21-8-12/h2-9H,10H2,1H3,(H2,23,24,25,26)
InChIKeyXJKIGNUTTZAWDJ-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.68
Rot. Bonds5

About 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 21034140) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID21034140
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)Nc2ccc(F)c(F)c2OCc2cccnc2)cn1
InChIInChI=1S/C18H15F2N5O2/c1-11-7-23-15(9-22-11)25-18(26)24-14-5-4-13(19)16(20)17(14)27-10-12-3-2-6-21-8-12/h2-9H,10H2,1H3,(H2,23,24,25,26)
InChIKeyXJKIGNUTTZAWDJ-UHFFFAOYSA-N
XLogP3.68
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 21034140) is 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea is Cc1cnc(NC(=O)Nc2ccc(F)c(F)c2OCc2cccnc2)cn1.
What is the InChIKey of 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is XJKIGNUTTZAWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-11-7-23-15(9-22-11)25-18(26)24-14-5-4-13(19)16(20)17(14)27-10-12-3-2-6-21-8-12/h2-9H,10H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 371.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-2-(pyridin-3-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 21034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).