1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C14H13F4N5O3 — CID 167777376

IUPAC1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1cc(C(F)(F)F)cc(NC(=O)NNc2nccc(CO)c2F)c1=O
InChIInChI=1S/C14H13F4N5O3/c1-23-5-8(14(16,17)18)4-9(12(23)25)20-13(26)22-21-11-10(15)7(6-24)2-3-19-11/h2-5,24H,6H2,1H3,(H,19,21)(H2,20,22,26)
InChIKeyGHMKYJKVCDFASE-UHFFFAOYSA-N
MW375.28 g/mol
LogP1.58
Rot. Bonds4

About 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 167777376) has the molecular formula C14H13F4N5O3 and a molecular weight of 375.28 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID167777376
Molecular FormulaC14H13F4N5O3
Molecular Weight375.28 g/mol
Exact Mass375.10
IUPAC Name1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1cc(C(F)(F)F)cc(NC(=O)NNc2nccc(CO)c2F)c1=O
InChIInChI=1S/C14H13F4N5O3/c1-23-5-8(14(16,17)18)4-9(12(23)25)20-13(26)22-21-11-10(15)7(6-24)2-3-19-11/h2-5,24H,6H2,1H3,(H,19,21)(H2,20,22,26)
InChIKeyGHMKYJKVCDFASE-UHFFFAOYSA-N
XLogP1.58
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea
CID 90043513
N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-2-(4-quinolin-4-yloxyphenoxy)acetamide
CID 90044470
N-[4-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-2-hydroxyacetamide
CID 168774439
N-methyl-4-[4-[2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethoxy]phenoxy]pyridine-2-carboxamide
CID 90044425
4-methyl-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]thiadiazole-5-carboxamide
CID 166307604
N-[4-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-2-(2-methoxyethylamino)acetamide
CID 168774302
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
CID 118301675
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 63038394
CID 174069163
CID 174069163
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[2-(1H-pyrazolo[3,4-b]pyrazin-5-yl)-2-azaspiro[3.3]heptan-6-yl]urea
CID 171902452

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 167777376) is 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is Cn1cc(C(F)(F)F)cc(NC(=O)NNc2nccc(CO)c2F)c1=O.
What is the InChIKey of 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is GHMKYJKVCDFASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N5O3/c1-23-5-8(14(16,17)18)4-9(12(23)25)20-13(26)22-21-11-10(15)7(6-24)2-3-19-11/h2-5,24H,6H2,1H3,(H,19,21)(H2,20,22,26).
What are the key properties of 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 375.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]amino]-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 167777376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).