1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea

C14H17F2N3O — CID 168892531

IUPAC1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea
SMILESO=C(NCc1ccnc(C(F)F)c1)N[C@H]1CC2CCC21
InChIInChI=1S/C14H17F2N3O/c15-13(16)12-5-8(3-4-17-12)7-18-14(20)19-11-6-9-1-2-10(9)11/h3-5,9-11,13H,1-2,6-7H2,(H2,18,19,20)/t9?,10?,11-/m0/s1
InChIKeyZXIUVRAYSLUGSM-ILDUYXDCSA-N
MW281.31 g/mol
LogP2.62
Rot. Bonds4

About 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea

1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea (PubChem CID 168892531) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea
PubChem CID168892531
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea
SMILESO=C(NCc1ccnc(C(F)F)c1)N[C@H]1CC2CCC21
InChIInChI=1S/C14H17F2N3O/c15-13(16)12-5-8(3-4-17-12)7-18-14(20)19-11-6-9-1-2-10(9)11/h3-5,9-11,13H,1-2,6-7H2,(H2,18,19,20)/t9?,10?,11-/m0/s1
InChIKeyZXIUVRAYSLUGSM-ILDUYXDCSA-N
XLogP2.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
CID 168892249
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-cyano-4-pyridinyl)methyl]urea
CID 168892421
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
CID 168892367
1-[(1S,2S)-2-cyclohexylcyclopropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]urea
CID 95933124
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168892581
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-(2-cyclohexylcyclopropyl)-3-[[2-(1,3-oxazol-5-yl)-4-pyridinyl]methyl]urea
CID 168955797
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
CID 168892654
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
CID 168892247
1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea (CID 168892531) is 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea is O=C(NCc1ccnc(C(F)F)c1)N[C@H]1CC2CCC21.
What is the InChIKey of 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea?
The InChIKey is ZXIUVRAYSLUGSM-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-13(16)12-5-8(3-4-17-12)7-18-14(20)19-11-6-9-1-2-10(9)11/h3-5,9-11,13H,1-2,6-7H2,(H2,18,19,20)/t9?,10?,11-/m0/s1.
What are the key properties of 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea?
1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea has a molecular weight of 281.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bicyclo[2.2.0]hexanyl]-3-[[2-(difluoromethyl)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 168892531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).