N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide

C56H58F5N19O — CID 143654137

IUPACN-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide
SMILESCc1cc(Nc2cc(C(=O)Nc3cccc(C(C)(F)F)c3)ccc2Cc2cc(Nc3cc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)ccc3C)n(-c3cc(NN4CCN(C)CC4)ncn3)n2)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C56H58F5N19O/c1-34-9-10-37(53-69-43-14-13-40(56(59,60)61)28-46(43)70-53)25-44(34)67-52-29-42(72-80(52)50-31-48(63-33-65-50)74-78-21-17-76(5)18-22-78)24-36-11-12-38(54(81)66-41-8-6-7-39(27-41)55(3,57)58)26-45(36)68-51-23-35(2)71-79(51)49-30-47(62-32-64-49)73-77-19-15-75(4)16-20-77/h6-14,23,25-33,67-68H,15-22,24H2,1-5H3,(H,66,81)(H,69,70)(H,62,64,73)(H,63,65,74)
InChIKeyWPLCAHXSRZORLC-UHFFFAOYSA-N
MW1108.20 g/mol
LogP9.41
Rot. Bonds16

About N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide

N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide (PubChem CID 143654137) has the molecular formula C56H58F5N19O and a molecular weight of 1108.20 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide
PubChem CID143654137
Molecular FormulaC56H58F5N19O
Molecular Weight1108.20 g/mol
Exact Mass1107.50
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide
SMILESCc1cc(Nc2cc(C(=O)Nc3cccc(C(C)(F)F)c3)ccc2Cc2cc(Nc3cc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)ccc3C)n(-c3cc(NN4CCN(C)CC4)ncn3)n2)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C56H58F5N19O/c1-34-9-10-37(53-69-43-14-13-40(56(59,60)61)28-46(43)70-53)25-44(34)67-52-29-42(72-80(52)50-31-48(63-33-65-50)74-78-21-17-76(5)18-22-78)24-36-11-12-38(54(81)66-41-8-6-7-39(27-41)55(3,57)58)26-45(36)68-51-23-35(2)71-79(51)49-30-47(62-32-64-49)73-77-19-15-75(4)16-20-77/h6-14,23,25-33,67-68H,15-22,24H2,1-5H3,(H,66,81)(H,69,70)(H,62,64,73)(H,63,65,74)
InChIKeyWPLCAHXSRZORLC-UHFFFAOYSA-N
XLogP9.41
TPSA206.06 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.20
LogP ≤ 59.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71451818
CID 71451818
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71449993
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71450038
CID 71451817
CID 71451817
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453638
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 71453639
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453675
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453676
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 71455407
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455408
4-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71457181

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide (CID 143654137) is N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide is Cc1cc(Nc2cc(C(=O)Nc3cccc(C(C)(F)F)c3)ccc2Cc2cc(Nc3cc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)ccc3C)n(-c3cc(NN4CCN(C)CC4)ncn3)n2)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide?
The InChIKey is WPLCAHXSRZORLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58F5N19O/c1-34-9-10-37(53-69-43-14-13-40(56(59,60)61)28-46(43)70-53)25-44(34)67-52-29-42(72-80(52)50-31-48(63-33-65-50)74-78-21-17-76(5)18-22-78)24-36-11-12-38(54(81)66-41-8-6-7-39(27-41)55(3,57)58)26-45(36)68-51-23-35(2)71-79(51)49-30-47(62-32-64-49)73-77-19-15-75(4)16-20-77/h6-14,23,25-33,67-68H,15-22,24H2,1-5H3,(H,66,81)(H,69,70)(H,62,64,73)(H,63,65,74).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide?
N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide has a molecular weight of 1108.20 g/mol, XLogP of 9.41, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]-4-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-5-[2-methyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]anilino]pyrazol-3-yl]methyl]benzamide is sourced from PubChem (CID 143654137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).