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

C23H16F2N4O3 — CID 10252346

IUPAC1-[5-(3-cyanophenoxy)-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)c1
InChIInChI=1S/C23H16F2N4O3/c24-16-5-6-17(25)22-20(16)19-15(11-31-22)21(19)29-23(30)28-18-7-4-14(10-27-18)32-13-3-1-2-12(8-13)9-26/h1-8,10,15,19,21H,11H2,(H2,27,28,29,30)
InChIKeyRRDSCOSKVCIOHN-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.32
Rot. Bonds4

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

1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (PubChem CID 10252346) has the molecular formula C23H16F2N4O3 and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.

Molecular Properties

Compound Name1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
PubChem CID10252346
Molecular FormulaC23H16F2N4O3
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name1-[5-(3-cyanophenoxy)-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)c1
InChIInChI=1S/C23H16F2N4O3/c24-16-5-6-17(25)22-20(16)19-15(11-31-22)21(19)29-23(30)28-18-7-4-14(10-27-18)32-13-3-1-2-12(8-13)9-26/h1-8,10,15,19,21H,11H2,(H2,27,28,29,30)
InChIKeyRRDSCOSKVCIOHN-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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Related Compounds

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
CID 46912339
1-[(1R,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(4-sulfamoylphenoxy)-2-pyridinyl]urea
CID 118715063
4-{[6-Cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl}benzonitrile
CID 90310708
7-[3-(Benzyloxy)-4-cyclobutyl-2-fluorophenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 90310817
3-{[6-Cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl}benzonitrile
CID 90310818
7-(4-Cyclobutyl-2-fluoro-3-{[4-(trifluoromethyl)benzyl]oxy}phenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 90311013
7-[4-cyclobutyl-2-fluoro-3-[(4-methylphenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 90324522
N-[4-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]phenyl]formamide
CID 90324523
1-(3-Cyanophenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
CID 5116189
7-[4-cyclobutyl-2-fluoro-3-[(4-isocyanophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 118704695
1-[(1S,1aS,6bS)-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)urea
CID 117807069
1-(3-Benzyloxy-2-pyridyl)-3-(4-cyanophenyl)urea
CID 11638757

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The IUPAC name of 1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (CID 10252346) is 1-[5-(3-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-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The canonical SMILES for 1-[5-(3-cyanophenoxy)-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)c1.
What is the InChIKey of 1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The InChIKey is RRDSCOSKVCIOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3/c24-16-5-6-17(25)22-20(16)19-15(11-31-22)21(19)29-23(30)28-18-7-4-14(10-27-18)32-13-3-1-2-12(8-13)9-26/h1-8,10,15,19,21H,11H2,(H2,27,28,29,30).
What are the key properties of 1-[5-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
1-[5-(3-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-(3-cyanophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is sourced from PubChem (CID 10252346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).