1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C20H17F3N8O — CID 155708266

IUPAC1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1ncc(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c(CC2CC2)c1C#N
InChIInChI=1S/C20H17F3N8O/c1-11-15(8-24)14(6-12-2-3-12)17(10-25-11)30-19(32)29-13-7-16(20(21,22)23)18(26-9-13)31-27-4-5-28-31/h4-5,7,9-10,12H,2-3,6H2,1H3,(H2,29,30,32)
InChIKeyBQPVZZCGAJPHJD-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.85
Rot. Bonds5

About 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 155708266) has the molecular formula C20H17F3N8O and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID155708266
Molecular FormulaC20H17F3N8O
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1ncc(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c(CC2CC2)c1C#N
InChIInChI=1S/C20H17F3N8O/c1-11-15(8-24)14(6-12-2-3-12)17(10-25-11)30-19(32)29-13-7-16(20(21,22)23)18(26-9-13)31-27-4-5-28-31/h4-5,7,9-10,12H,2-3,6H2,1H3,(H2,29,30,32)
InChIKeyBQPVZZCGAJPHJD-UHFFFAOYSA-N
XLogP3.85
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155202202
1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772591
1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772553
4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile
CID 164947102
1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 142408614
1-[7-(2-cyclopropyl-1-methoxyethyl)-2-methyl-6,7-dihydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155275842
1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155708225
1-[6-chloro-4-(1-ethoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772644
2-methyl-4,5-diphenyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 167302284
(2S)-3-amino-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxypropanamide
CID 153366038
1-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 129117179
4-(2-fluoro-6-methylphenyl)-2-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463215

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 155708266) is 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1ncc(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c(CC2CC2)c1C#N.
What is the InChIKey of 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is BQPVZZCGAJPHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O/c1-11-15(8-24)14(6-12-2-3-12)17(10-25-11)30-19(32)29-13-7-16(20(21,22)23)18(26-9-13)31-27-4-5-28-31/h4-5,7,9-10,12H,2-3,6H2,1H3,(H2,29,30,32).
What are the key properties of 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 442.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 155708266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).