1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea

C21H30F2N4O — CID 142251289

IUPAC1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea
SMILESCNC1CCN(CCN(C(=O)Nc2ccc(F)c(F)c2)C2CCC3CC3C2)C1
InChIInChI=1S/C21H30F2N4O/c1-24-17-6-7-26(13-17)8-9-27(18-4-2-14-10-15(14)11-18)21(28)25-16-3-5-19(22)20(23)12-16/h3,5,12,14-15,17-18,24H,2,4,6-11,13H2,1H3,(H,25,28)
InChIKeyJENCXCLAMCMRET-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.28
Rot. Bonds6

About 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea

1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea (PubChem CID 142251289) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea
PubChem CID142251289
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea
SMILESCNC1CCN(CCN(C(=O)Nc2ccc(F)c(F)c2)C2CCC3CC3C2)C1
InChIInChI=1S/C21H30F2N4O/c1-24-17-6-7-26(13-17)8-9-27(18-4-2-14-10-15(14)11-18)21(28)25-16-3-5-19(22)20(23)12-16/h3,5,12,14-15,17-18,24H,2,4,6-11,13H2,1H3,(H,25,28)
InChIKeyJENCXCLAMCMRET-UHFFFAOYSA-N
XLogP3.28
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide
CID 89246692
1-(2-bicyclo[3.1.0]hexanyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
CID 142251218
(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 155877141
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231
1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 59681151
3-(3,4-difluorophenyl)-1-ethyl-1-(oxan-4-yl)urea
CID 118783245
3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61442800
N-(4-chlorophenyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 81493727
N-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 3145276
1-cyclopropyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(4-hydroxybutyl)urea
CID 111754705
N-(3,4-difluorophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103932415

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea (CID 142251289) is 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea is CNC1CCN(CCN(C(=O)Nc2ccc(F)c(F)c2)C2CCC3CC3C2)C1.
What is the InChIKey of 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea?
The InChIKey is JENCXCLAMCMRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-24-17-6-7-26(13-17)8-9-27(18-4-2-14-10-15(14)11-18)21(28)25-16-3-5-19(22)20(23)12-16/h3,5,12,14-15,17-18,24H,2,4,6-11,13H2,1H3,(H,25,28).
What are the key properties of 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea?
1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea has a molecular weight of 392.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[4.1.0]heptanyl)-3-(3,4-difluorophenyl)-1-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 142251289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).