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

C22H16F3N3O3 — CID 10365190

IUPAC1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(Oc2cccc(F)c2)cn1)NC1C2COc3c(F)ccc(F)c3C21
InChIInChI=1S/C22H16F3N3O3/c23-11-2-1-3-12(8-11)31-13-4-7-17(26-9-13)27-22(29)28-20-14-10-30-21-16(25)6-5-15(24)19(21)18(14)20/h1-9,14,18,20H,10H2,(H2,26,27,28,29)
InChIKeyAAFOYUXLGIQRKC-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.59
Rot. Bonds4

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

1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea (PubChem CID 10365190) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea
PubChem CID10365190
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(Oc2cccc(F)c2)cn1)NC1C2COc3c(F)ccc(F)c3C21
InChIInChI=1S/C22H16F3N3O3/c23-11-2-1-3-12(8-11)31-13-4-7-17(26-9-13)27-22(29)28-20-14-10-30-21-16(25)6-5-15(24)19(21)18(14)20/h1-9,14,18,20H,10H2,(H2,26,27,28,29)
InChIKeyAAFOYUXLGIQRKC-UHFFFAOYSA-N
XLogP4.59
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea?
The IUPAC name of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea (CID 10365190) is 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea.
What is the SMILES notation for 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea?
The canonical SMILES for 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea is O=C(Nc1ccc(Oc2cccc(F)c2)cn1)NC1C2COc3c(F)ccc(F)c3C21.
What is the InChIKey of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea?
The InChIKey is AAFOYUXLGIQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c23-11-2-1-3-12(8-11)31-13-4-7-17(26-9-13)27-22(29)28-20-14-10-30-21-16(25)6-5-15(24)19(21)18(14)20/h1-9,14,18,20H,10H2,(H2,26,27,28,29).
What are the key properties of 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea?
1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea has a molecular weight of 427.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-(3-fluorophenoxy)-2-pyridinyl]urea is sourced from PubChem (CID 10365190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).