3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H38F3N7O2 — CID 118963984

IUPAC3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCNC1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3ccc(C)c(N(N)/C=C(\C)c4cnn(C)c4C)c3)c2OC)CC1
InChIInChI=1S/C30H38F3N7O2/c1-18-7-8-21(13-26(18)40(34)17-19(2)24-16-36-38(5)20(24)3)29(41)37-25-14-22(30(31,32)33)15-27(28(25)42-6)39-11-9-23(35-4)10-12-39/h7-8,13-17,23,35H,9-12,34H2,1-6H3,(H,37,41)/b19-17+
InChIKeyCHLFMFSBILGSJH-HTXNQAPBSA-N
MW585.68 g/mol
LogP5.25
Rot. Bonds8

About 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 118963984) has the molecular formula C30H38F3N7O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID118963984
Molecular FormulaC30H38F3N7O2
Molecular Weight585.68 g/mol
Exact Mass585.30
IUPAC Name3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCNC1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3ccc(C)c(N(N)/C=C(\C)c4cnn(C)c4C)c3)c2OC)CC1
InChIInChI=1S/C30H38F3N7O2/c1-18-7-8-21(13-26(18)40(34)17-19(2)24-16-36-38(5)20(24)3)29(41)37-25-14-22(30(31,32)33)15-27(28(25)42-6)39-11-9-23(35-4)10-12-39/h7-8,13-17,23,35H,9-12,34H2,1-6H3,(H,37,41)/b19-17+
InChIKeyCHLFMFSBILGSJH-HTXNQAPBSA-N
XLogP5.25
TPSA100.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 154471089
1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
CID 162544613
[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
CID 163795332
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71035195
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide
CID 71034876
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 71034865
3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 154471034
3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 162544486
3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110718
3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 89209893
3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034847

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 118963984) is 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CNC1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3ccc(C)c(N(N)/C=C(\C)c4cnn(C)c4C)c3)c2OC)CC1.
What is the InChIKey of 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is CHLFMFSBILGSJH-HTXNQAPBSA-N. The full InChI is InChI=1S/C30H38F3N7O2/c1-18-7-8-21(13-26(18)40(34)17-19(2)24-16-36-38(5)20(24)3)29(41)37-25-14-22(30(31,32)33)15-27(28(25)42-6)39-11-9-23(35-4)10-12-39/h7-8,13-17,23,35H,9-12,34H2,1-6H3,(H,37,41)/b19-17+.
What are the key properties of 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 585.68 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(E)-2-(1,5-dimethylpyrazol-4-yl)prop-1-enyl]amino]-N-[2-methoxy-3-[4-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 118963984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).