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

C23H18F3N3O3 — CID 71052832

IUPAC1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(Oc2ccccc2F)cn1)[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C23H18F3N3O3/c1-29(21-13-11-31-22-16(26)8-7-15(25)20(22)19(13)21)23(30)28-18-9-6-12(10-27-18)32-17-5-3-2-4-14(17)24/h2-10,13,19,21H,11H2,1H3,(H,27,28,30)/t13-,19-,21-/m1/s1
InChIKeyJWGMQRYLCTYTGB-WHIIXXIBSA-N
MW441.41 g/mol
LogP4.93
Rot. Bonds4

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

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea (PubChem CID 71052832) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea
PubChem CID71052832
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(Oc2ccccc2F)cn1)[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C23H18F3N3O3/c1-29(21-13-11-31-22-16(26)8-7-15(25)20(22)19(13)21)23(30)28-18-9-6-12(10-27-18)32-17-5-3-2-4-14(17)24/h2-10,13,19,21H,11H2,1H3,(H,27,28,30)/t13-,19-,21-/m1/s1
InChIKeyJWGMQRYLCTYTGB-WHIIXXIBSA-N
XLogP4.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea 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-(2-cyano-3-fluorophenoxy)-2-pyridinyl]urea
CID 69061917
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-[5-[4-(tert-butylsulfamoyl)phenoxy]-2-pyridinyl]-3-[(1S)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]urea
CID 143075354
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
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-[(3-cyano-4-pyridinyl)oxy]-2-pyridinyl]urea
CID 69056657
(1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene;[5-(3-fluorophenoxy)-2-pyridinyl]urea
CID 142869305
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(3R)-oxolan-3-yl]urea
CID 99597516
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 163237982
1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-1-pyrimidin-4-ylurea
CID 67175399

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-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea?
The IUPAC name of 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) is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea?
The canonical SMILES for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea is CN(C(=O)Nc1ccc(Oc2ccccc2F)cn1)[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21.
What is the InChIKey of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea?
The InChIKey is JWGMQRYLCTYTGB-WHIIXXIBSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-29(21-13-11-31-22-16(26)8-7-15(25)20(22)19(13)21)23(30)28-18-9-6-12(10-27-18)32-17-5-3-2-4-14(17)24/h2-10,13,19,21H,11H2,1H3,(H,27,28,30)/t13-,19-,21-/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-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea?
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea has a molecular weight of 441.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 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-(2-fluorophenoxy)-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 71052832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).