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

C22H15F2N5O3 — CID 69056657

IUPAC1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea
SMILESN#Cc1cnccc1Oc1ccc(NC(=O)NC2[C@H]3COc4c(F)ccc(F)c4[C@@H]23)nc1
InChIInChI=1S/C22H15F2N5O3/c23-14-2-3-15(24)21-19(14)18-13(10-31-21)20(18)29-22(30)28-17-4-1-12(9-27-17)32-16-5-6-26-8-11(16)7-25/h1-6,8-9,13,18,20H,10H2,(H2,27,28,29,30)/t13-,18-,20?/m0/s1
InChIKeyUNHVBFJTBBOHDJ-TWRQCCBLSA-N
MW435.39 g/mol
LogP3.71
Rot. Bonds4

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

1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea (PubChem CID 69056657) has the molecular formula C22H15F2N5O3 and a molecular weight of 435.39 g/mol. Its IUPAC name is 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea
PubChem CID69056657
Molecular FormulaC22H15F2N5O3
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea
SMILESN#Cc1cnccc1Oc1ccc(NC(=O)NC2[C@H]3COc4c(F)ccc(F)c4[C@@H]23)nc1
InChIInChI=1S/C22H15F2N5O3/c23-14-2-3-15(24)21-19(14)18-13(10-31-21)20(18)29-22(30)28-17-4-1-12(9-27-17)32-16-5-6-26-8-11(16)7-25/h1-6,8-9,13,18,20H,10H2,(H2,27,28,29,30)/t13-,18-,20?/m0/s1
InChIKeyUNHVBFJTBBOHDJ-TWRQCCBLSA-N
XLogP3.71
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea
CID 69056223
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-cyano-3-fluorophenoxy)-2-pyridinyl]urea
CID 69061917
1-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-[5-[(2-fluoro-3-pyridinyl)oxy]-2-pyridinyl]urea
CID 69057236
1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
CID 10072122
5-[[6-[[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-3-pyridinyl]oxy]-N-methylpyridine-2-carboxamide
CID 67047980
1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea
CID 69267901
1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea
CID 22482817
1-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea
CID 143075354
2-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]-5-[4-[tert-butyl(sulfino)amino]phenoxy]pyridine
CID 67047843
1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
CID 71079804
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea
CID 71052832
1-[(1aS,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-bromo-2-pyridinyl)urea
CID 10137462

Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea?
The IUPAC name of 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea (CID 69056657) is 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea.
What is the SMILES notation for 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea?
The canonical SMILES for 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea is N#Cc1cnccc1Oc1ccc(NC(=O)NC2[C@H]3COc4c(F)ccc(F)c4[C@@H]23)nc1.
What is the InChIKey of 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea?
The InChIKey is UNHVBFJTBBOHDJ-TWRQCCBLSA-N. The full InChI is InChI=1S/C22H15F2N5O3/c23-14-2-3-15(24)21-19(14)18-13(10-31-21)20(18)29-22(30)28-17-4-1-12(9-27-17)32-16-5-6-26-8-11(16)7-25/h1-6,8-9,13,18,20H,10H2,(H2,27,28,29,30)/t13-,18-,20?/m0/s1.
What are the key properties of 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea?
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea has a molecular weight of 435.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea is sourced from PubChem (CID 69056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).