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

C17H12F2N4O2 — CID 46912339

IUPAC1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)N[C@@H]2[C@@H]3COc4c(F)ccc(F)c4[C@@H]32)nc1
InChIInChI=1S/C17H12F2N4O2/c18-10-2-3-11(19)16-14(10)13-9(7-25-16)15(13)23-17(24)22-12-4-1-8(5-20)6-21-12/h1-4,6,9,13,15H,7H2,(H2,21,22,23,24)/t9-,13-,15-/m1/s1
InChIKeyFWZZPAQTZUQOPZ-XXLQHYSLSA-N
MW342.31 g/mol
LogP2.53
Rot. Bonds2

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

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 46912339) has the molecular formula C17H12F2N4O2 and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID46912339
Molecular FormulaC17H12F2N4O2
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)N[C@@H]2[C@@H]3COc4c(F)ccc(F)c4[C@@H]32)nc1
InChIInChI=1S/C17H12F2N4O2/c18-10-2-3-11(19)16-14(10)13-9(7-25-16)15(13)23-17(24)22-12-4-1-8(5-20)6-21-12/h1-4,6,9,13,15H,7H2,(H2,21,22,23,24)/t9-,13-,15-/m1/s1
InChIKeyFWZZPAQTZUQOPZ-XXLQHYSLSA-N
XLogP2.53
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea with MolForge

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Related Compounds

US10155760, Example 3
CID 118419786
3-[2-(6-Chloro-3-ethoxy-2-fluorophenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)urea
CID 475286
3-[2-(2-Chloro-3-ethoxy-6-fluorophenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)urea
CID 5327753
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
1-[4-(2,6-Difluorophenoxy)-5-phenyl-2-pyridinyl]-3-methylurea
CID 150575761
1-[4-(2,6-Difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]-3-methylurea
CID 155532809
1-[5-Cyclopropyl-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea
CID 155558714
US10155760, Example 106
CID 118429953
US9902722, Example 106
CID 129292468
1-[(1R,2R)-2-(2-chloro-3-ethoxy-6-fluoro-phenyl)cyclopropyl]-3-(5-cyano-2-pyridyl)urea
CID 469205
1-(5-bromo-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2-fluoro-6-methoxy-phenyl)cyclopropyl]urea
CID 469206
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea
CID 10382487

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea (CID 46912339) is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea is N#Cc1ccc(NC(=O)N[C@@H]2[C@@H]3COc4c(F)ccc(F)c4[C@@H]32)nc1.
What is the InChIKey of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is FWZZPAQTZUQOPZ-XXLQHYSLSA-N. The full InChI is InChI=1S/C17H12F2N4O2/c18-10-2-3-11(19)16-14(10)13-9(7-25-16)15(13)23-17(24)22-12-4-1-8(5-20)6-21-12/h1-4,6,9,13,15H,7H2,(H2,21,22,23,24)/t9-,13-,15-/m1/s1.
What are the key properties of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 342.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 46912339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).