1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea

C20H18F2N6O — CID 69003227

IUPAC1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)NC1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C20H18F2N6O/c21-11-5-6-17(15(22)7-11)28-8-13-14(9-28)18(13)26-20(29)25-16-4-2-1-3-12(16)19-23-10-24-27-19/h1-7,10,13-14,18H,8-9H2,(H,23,24,27)(H2,25,26,29)
InChIKeyFOLSORFJCOULKH-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.01
Rot. Bonds4

About 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea

1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea (PubChem CID 69003227) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea
PubChem CID69003227
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)NC1C2CN(c3ccc(F)cc3F)CC21
InChIInChI=1S/C20H18F2N6O/c21-11-5-6-17(15(22)7-11)28-8-13-14(9-28)18(13)26-20(29)25-16-4-2-1-3-12(16)19-23-10-24-27-19/h1-7,10,13-14,18H,8-9H2,(H,23,24,27)(H2,25,26,29)
InChIKeyFOLSORFJCOULKH-UHFFFAOYSA-N
XLogP3.01
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea with MolForge

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Related Compounds

1-[(1S,5R)-3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1,3-thiazol-2-yl)phenyl]urea
CID 69049216
2-chloro-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 68855710
2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 68856437
5-(2-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole
CID 168513267
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
2-(6,7-difluorobenzimidazol-1-yl)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 25195472
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 86804711
(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 124882366
1-(2,4-difluorophenyl)-3-[2-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 504362
1-(2,4-difluorophenyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 76869001

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea (CID 69003227) is 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea is O=C(Nc1ccccc1-c1ncn[nH]1)NC1C2CN(c3ccc(F)cc3F)CC21.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea?
The InChIKey is FOLSORFJCOULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c21-11-5-6-17(15(22)7-11)28-8-13-14(9-28)18(13)26-20(29)25-16-4-2-1-3-12(16)19-23-10-24-27-19/h1-7,10,13-14,18H,8-9H2,(H,23,24,27)(H2,25,26,29).
What are the key properties of 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea?
1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea has a molecular weight of 396.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]urea is sourced from PubChem (CID 69003227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).