4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

C32H30F6N10O — CID 177367846

IUPAC4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
SMILESCOCCNCc1ccc(C(F)(F)F)c(-c2cnn(-c3cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n3)c2)n1
InChIInChI=1S/C32H30F6N10O/c1-47-19-42-46-30(47)24-7-5-22(31(33,34)35)15-25(24)20-13-27(41-10-4-3-9-39)45-28(14-20)48-18-21(16-43-48)29-26(32(36,37)38)8-6-23(44-29)17-40-11-12-49-2/h5-8,13-16,18-19,40H,3-4,10-12,17H2,1-2H3,(H,41,45)
InChIKeyLCEZHOIKUKXRIH-UHFFFAOYSA-N
MW684.65 g/mol
LogP6.28
Rot. Bonds13

About 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 177367846) has the molecular formula C32H30F6N10O and a molecular weight of 684.65 g/mol. Its IUPAC name is 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
PubChem CID177367846
Molecular FormulaC32H30F6N10O
Molecular Weight684.65 g/mol
Exact Mass684.25
IUPAC Name4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
SMILESCOCCNCc1ccc(C(F)(F)F)c(-c2cnn(-c3cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n3)c2)n1
InChIInChI=1S/C32H30F6N10O/c1-47-19-42-46-30(47)24-7-5-22(31(33,34)35)15-25(24)20-13-27(41-10-4-3-9-39)45-28(14-20)48-18-21(16-43-48)29-26(32(36,37)38)8-6-23(44-29)17-40-11-12-49-2/h5-8,13-16,18-19,40H,3-4,10-12,17H2,1-2H3,(H,41,45)
InChIKeyLCEZHOIKUKXRIH-UHFFFAOYSA-N
XLogP6.28
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile with MolForge

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Related Compounds

4-[8-(1H-imidazol-5-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 137167628
N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587716
N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664410
4-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-6-[(1-methylpyrazol-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 86287742
1-[2-[4-[4-[2-[[1-(2-Methoxyethyl)pyrazol-3-yl]amino]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]phenyl]pyrazol-1-yl]ethyl]piperidine-4-carbonitrile
CID 89708841
N-(1-ethylpyrazol-3-yl)-9-[4-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 89708993
5-fluoro-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-(3-morpholino-1H-1,2,4-triazol-1-yl)phenyl)pyridin-2-amine
CID 54580619
7-(1-methyl-1H-pyrazol-4-yl)-N-(4-(3-morpholino-1H-1,2,4-triazol-1-yl)phenyl)-8-(trifluoromethyl)quinazolin-2-amine
CID 54586164
5-methyl-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-(3-morpholino-1H-1,2,4-triazol-1-yl)phenyl)pyridin-2-amine
CID 54587510
6-[1-[[2-(Methoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11280682
N-[3-(7-{1-[3-(Cyanomethyl)-1-(morpholin-4-ylcarbonyl)azetidin-3-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57386423
2-[2-Methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 68181930

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?
The IUPAC name of 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 177367846) is 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile.
What is the SMILES notation for 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?
The canonical SMILES for 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is COCCNCc1ccc(C(F)(F)F)c(-c2cnn(-c3cc(-c4cc(C(F)(F)F)ccc4-c4nncn4C)cc(NCCCC#N)n3)c2)n1.
What is the InChIKey of 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?
The InChIKey is LCEZHOIKUKXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N10O/c1-47-19-42-46-30(47)24-7-5-22(31(33,34)35)15-25(24)20-13-27(41-10-4-3-9-39)45-28(14-20)48-18-21(16-43-48)29-26(32(36,37)38)8-6-23(44-29)17-40-11-12-49-2/h5-8,13-16,18-19,40H,3-4,10-12,17H2,1-2H3,(H,41,45).
What are the key properties of 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile?
4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 684.65 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[6-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 177367846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).