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

C23H16F2N4O3 — CID 10003021

IUPAC1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
SMILESN#Cc1ccc(Oc2ccc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)nc2)cc1
InChIInChI=1S/C23H16F2N4O3/c24-16-6-7-17(25)22-20(16)19-15(11-31-22)21(19)29-23(30)28-18-8-5-14(10-27-18)32-13-3-1-12(9-26)2-4-13/h1-8,10,15,19,21H,11H2,(H2,27,28,29,30)
InChIKeyLTVYFHASPIZLDV-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.32
Rot. Bonds4

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

1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (PubChem CID 10003021) has the molecular formula C23H16F2N4O3 and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.

Molecular Properties

Compound Name1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
PubChem CID10003021
Molecular FormulaC23H16F2N4O3
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
SMILESN#Cc1ccc(Oc2ccc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)nc2)cc1
InChIInChI=1S/C23H16F2N4O3/c24-16-6-7-17(25)22-20(16)19-15(11-31-22)21(19)29-23(30)28-18-8-5-14(10-27-18)32-13-3-1-12(9-26)2-4-13/h1-8,10,15,19,21H,11H2,(H2,27,28,29,30)
InChIKeyLTVYFHASPIZLDV-UHFFFAOYSA-N
XLogP4.32
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The IUPAC name of 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (CID 10003021) is 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.
What is the SMILES notation for 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The canonical SMILES for 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is N#Cc1ccc(Oc2ccc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)nc2)cc1.
What is the InChIKey of 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The InChIKey is LTVYFHASPIZLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3/c24-16-6-7-17(25)22-20(16)19-15(11-31-22)21(19)29-23(30)28-18-8-5-14(10-27-18)32-13-3-1-12(9-26)2-4-13/h1-8,10,15,19,21H,11H2,(H2,27,28,29,30).
What are the key properties of 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea has a molecular weight of 434.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is sourced from PubChem (CID 10003021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).