1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C22H27F3N8O3 — CID 155202202

IUPAC1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1c(NC(C)(C)C)ncc(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1C(C)OC
InChIInChI=1S/C22H27F3N8O3/c1-12(35-5)16-15(11-26-18(17(16)36-6)32-21(2,3)4)31-20(34)30-13-9-14(22(23,24)25)19(27-10-13)33-28-7-8-29-33/h7-12H,1-6H3,(H,26,32)(H2,30,31,34)
InChIKeyMXRUOTVEJGLDJV-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.65
Rot. Bonds7

About 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 155202202) has the molecular formula C22H27F3N8O3 and a molecular weight of 508.51 g/mol. Its IUPAC name is 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID155202202
Molecular FormulaC22H27F3N8O3
Molecular Weight508.51 g/mol
Exact Mass508.22
IUPAC Name1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1c(NC(C)(C)C)ncc(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1C(C)OC
InChIInChI=1S/C22H27F3N8O3/c1-12(35-5)16-15(11-26-18(17(16)36-6)32-21(2,3)4)31-20(34)30-13-9-14(22(23,24)25)19(27-10-13)33-28-7-8-29-33/h7-12H,1-6H3,(H,26,32)(H2,30,31,34)
InChIKeyMXRUOTVEJGLDJV-UHFFFAOYSA-N
XLogP4.65
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

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
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-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
CID 155202059
1-[6-chloro-4-(1-ethoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772644
1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155201990
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-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
CID 155708210
1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 134209028
1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155708266
ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
CID 155202033
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-methylpropanamide
CID 172561607
1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 165002297

Frequently Asked Questions

What is the IUPAC name of 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 155202202) is 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is COc1c(NC(C)(C)C)ncc(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1C(C)OC.
What is the InChIKey of 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is MXRUOTVEJGLDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O3/c1-12(35-5)16-15(11-26-18(17(16)36-6)32-21(2,3)4)31-20(34)30-13-9-14(22(23,24)25)19(27-10-13)33-28-7-8-29-33/h7-12H,1-6H3,(H,26,32)(H2,30,31,34).
What are the key properties of 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 508.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 155202202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).