1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C15H18F2N6O — CID 71990212

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1ncnc1CNC(=O)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C15H18F2N6O/c1-22-14(19-9-20-22)7-18-15(24)21-11-4-5-23(8-11)13-3-2-10(16)6-12(13)17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,18,21,24)
InChIKeyLVCKMZDTSIIZOJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.17
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71990212) has the molecular formula C15H18F2N6O and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71990212
Molecular FormulaC15H18F2N6O
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1ncnc1CNC(=O)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C15H18F2N6O/c1-22-14(19-9-20-22)7-18-15(24)21-11-4-5-23(8-11)13-3-2-10(16)6-12(13)17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,18,21,24)
InChIKeyLVCKMZDTSIIZOJ-UHFFFAOYSA-N
XLogP1.17
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
CID 86960180
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 100859902
1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 136520325
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86896048
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111920523
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 86896160
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea
CID 86896057
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111920965
1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
CID 86895952

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71990212) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is Cn1ncnc1CNC(=O)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is LVCKMZDTSIIZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6O/c1-22-14(19-9-20-22)7-18-15(24)21-11-4-5-23(8-11)13-3-2-10(16)6-12(13)17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,18,21,24).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 336.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71990212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).