1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea

C23H15F3N4O3 — CID 10003985

IUPAC1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
SMILESN#Cc1cccc(Oc2ccc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)nc2)c1F
InChIInChI=1S/C23H15F3N4O3/c24-14-5-6-15(25)22-19(14)18-13(10-32-22)21(18)30-23(31)29-17-7-4-12(9-28-17)33-16-3-1-2-11(8-27)20(16)26/h1-7,9,13,18,21H,10H2,(H2,28,29,30,31)
InChIKeyYEHSKLWJKNWXCM-UHFFFAOYSA-N
MW452.39 g/mol
LogP4.46
Rot. Bonds4

About 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea

1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (PubChem CID 10003985) has the molecular formula C23H15F3N4O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.

Molecular Properties

Compound Name1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
PubChem CID10003985
Molecular FormulaC23H15F3N4O3
Molecular Weight452.39 g/mol
Exact Mass452.11
IUPAC Name1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
SMILESN#Cc1cccc(Oc2ccc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)nc2)c1F
InChIInChI=1S/C23H15F3N4O3/c24-14-5-6-15(25)22-19(14)18-13(10-32-22)21(18)30-23(31)29-17-7-4-12(9-28-17)33-16-3-1-2-11(8-27)20(16)26/h1-7,9,13,18,21H,10H2,(H2,28,29,30,31)
InChIKeyYEHSKLWJKNWXCM-UHFFFAOYSA-N
XLogP4.46
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The IUPAC name of 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (CID 10003985) is 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.
What is the SMILES notation for 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The canonical SMILES for 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is N#Cc1cccc(Oc2ccc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)nc2)c1F.
What is the InChIKey of 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The InChIKey is YEHSKLWJKNWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3/c24-14-5-6-15(25)22-19(14)18-13(10-32-22)21(18)30-23(31)29-17-7-4-12(9-28-17)33-16-3-1-2-11(8-27)20(16)26/h1-7,9,13,18,21H,10H2,(H2,28,29,30,31).
What are the key properties of 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea has a molecular weight of 452.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-cyano-2-fluorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is sourced from PubChem (CID 10003985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).