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

C32H32Cl2F3N7O3S — CID 89465709

IUPACN-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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(SCc5cc(Cl)ccc5Cl)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C32H32Cl2F3N7O3S/c1-42-10-12-43(13-11-42)22-3-4-23(26(17-22)44(31(46)32(35,36)37)21-8-14-47-15-9-21)30(45)39-29-28-25(40-41-29)6-7-27(38-28)48-18-19-16-20(33)2-5-24(19)34/h2-7,16-17,21H,8-15,18H2,1H3,(H2,39,40,41,45)
InChIKeyKJEVLTIQRUNCOT-UHFFFAOYSA-N
MW722.62 g/mol
LogP6.64
Rot. Bonds8

About N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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-[(2,5-dichlorophenyl)methylsulfanyl]-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 89465709) has the molecular formula C32H32Cl2F3N7O3S and a molecular weight of 722.62 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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-[(2,5-dichlorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID89465709
Molecular FormulaC32H32Cl2F3N7O3S
Molecular Weight722.62 g/mol
Exact Mass721.16
IUPAC NameN-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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(SCc5cc(Cl)ccc5Cl)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C32H32Cl2F3N7O3S/c1-42-10-12-43(13-11-42)22-3-4-23(26(17-22)44(31(46)32(35,36)37)21-8-14-47-15-9-21)30(45)39-29-28-25(40-41-29)6-7-27(38-28)48-18-19-16-20(33)2-5-24(19)34/h2-7,16-17,21H,8-15,18H2,1H3,(H2,39,40,41,45)
InChIKeyKJEVLTIQRUNCOT-UHFFFAOYSA-N
XLogP6.64
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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-[(2,5-dichlorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465709) is N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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-[(2,5-dichlorophenyl)methylsulfanyl]-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-[(2,5-dichlorophenyl)methylsulfanyl]-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(SCc5cc(Cl)ccc5Cl)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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 KJEVLTIQRUNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F3N7O3S/c1-42-10-12-43(13-11-42)22-3-4-23(26(17-22)44(31(46)32(35,36)37)21-8-14-47-15-9-21)30(45)39-29-28-25(40-41-29)6-7-27(38-28)48-18-19-16-20(33)2-5-24(19)34/h2-7,16-17,21H,8-15,18H2,1H3,(H2,39,40,41,45).
What are the key properties of N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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-[(2,5-dichlorophenyl)methylsulfanyl]-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 722.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dichlorophenyl)methylsulfanyl]-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 89465709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).