N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

C32H32F5N7O5S — CID 89465881

IUPACN-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C32H32F5N7O5S/c1-42-8-10-43(11-9-42)23-2-3-24(26(17-23)44(31(46)32(35,36)37)22-6-12-49-13-7-22)30(45)39-29-28-25(40-41-29)4-5-27(38-28)50(47,48)18-19-14-20(33)16-21(34)15-19/h2-5,14-17,22H,6-13,18H2,1H3,(H2,39,40,41,45)
InChIKeyNOZPBEXNUGOXNU-UHFFFAOYSA-N
MW721.71 g/mol
LogP4.29
Rot. Bonds8

About N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide

N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 89465881) has the molecular formula C32H32F5N7O5S and a molecular weight of 721.71 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID89465881
Molecular FormulaC32H32F5N7O5S
Molecular Weight721.71 g/mol
Exact Mass721.21
IUPAC NameN-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C32H32F5N7O5S/c1-42-8-10-43(11-9-42)23-2-3-24(26(17-23)44(31(46)32(35,36)37)22-6-12-49-13-7-22)30(45)39-29-28-25(40-41-29)4-5-27(38-28)50(47,48)18-19-14-20(33)16-21(34)15-19/h2-5,14-17,22H,6-13,18H2,1H3,(H2,39,40,41,45)
InChIKeyNOZPBEXNUGOXNU-UHFFFAOYSA-N
XLogP4.29
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide with MolForge

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Related Compounds

N-[5-[(3,5-difluorophenyl)-difluoromethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 175413553
4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
CID 89465479
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465714
N-[5-(2,5-difluorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465387
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide
CID 156767368
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 86643843
N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 163482863
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465830
tert-butyl 5-[(3-chloro-5-fluorophenyl)methoxy]-3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]indazole-1-carboxylate
CID 87229467
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 66737320
2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide
CID 170214285

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465881) is N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)Cc5cc(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is NOZPBEXNUGOXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N7O5S/c1-42-8-10-43(11-9-42)23-2-3-24(26(17-23)44(31(46)32(35,36)37)22-6-12-49-13-7-22)30(45)39-29-28-25(40-41-29)4-5-27(38-28)50(47,48)18-19-14-20(33)16-21(34)15-19/h2-5,14-17,22H,6-13,18H2,1H3,(H2,39,40,41,45).
What are the key properties of N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide?
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 721.71 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 89465881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).