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

C21H16F2N4O3 — CID 69056223

IUPAC1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea
SMILESO=C(Nc1ccc(Oc2ccncc2)cn1)NC1[C@H]2COc3c(F)ccc(F)c3[C@@H]12
InChIInChI=1S/C21H16F2N4O3/c22-14-2-3-15(23)20-18(14)17-13(10-29-20)19(17)27-21(28)26-16-4-1-12(9-25-16)30-11-5-7-24-8-6-11/h1-9,13,17,19H,10H2,(H2,25,26,27,28)/t13-,17-,19?/m0/s1
InChIKeyMZNOTEAGVOYXJB-PJQJERBESA-N
MW410.38 g/mol
LogP3.84
Rot. Bonds4

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

1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea (PubChem CID 69056223) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea
PubChem CID69056223
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea
SMILESO=C(Nc1ccc(Oc2ccncc2)cn1)NC1[C@H]2COc3c(F)ccc(F)c3[C@@H]12
InChIInChI=1S/C21H16F2N4O3/c22-14-2-3-15(23)20-18(14)17-13(10-29-20)19(17)27-21(28)26-16-4-1-12(9-25-16)30-11-5-7-24-8-6-11/h1-9,13,17,19H,10H2,(H2,25,26,27,28)/t13-,17-,19?/m0/s1
InChIKeyMZNOTEAGVOYXJB-PJQJERBESA-N
XLogP3.84
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[(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
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-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
CID 10072122
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-[(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-[(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-[(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-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
CID 71079804
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-pyridin-4-yloxy-2-pyridinyl)urea?
The IUPAC name of 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) is 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-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-pyridin-4-yloxy-2-pyridinyl)urea?
The canonical SMILES for 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea is O=C(Nc1ccc(Oc2ccncc2)cn1)NC1[C@H]2COc3c(F)ccc(F)c3[C@@H]12.
What is the InChIKey of 1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea?
The InChIKey is MZNOTEAGVOYXJB-PJQJERBESA-N. The full InChI is InChI=1S/C21H16F2N4O3/c22-14-2-3-15(23)20-18(14)17-13(10-29-20)19(17)27-21(28)26-16-4-1-12(9-25-16)30-11-5-7-24-8-6-11/h1-9,13,17,19H,10H2,(H2,25,26,27,28)/t13-,17-,19?/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-pyridin-4-yloxy-2-pyridinyl)urea?
1-[(1aS,7bS)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-pyridin-4-yloxy-2-pyridinyl)urea has a molecular weight of 410.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-pyridin-4-yloxy-2-pyridinyl)urea is sourced from PubChem (CID 69056223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).