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

C32H32F5N7O3S — CID 89465648

IUPACN-[5-[(3,5-difluorophenyl)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(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C32H32F5N7O3S/c1-42-8-10-43(11-9-42)23-2-3-24(26(17-23)44(31(46)32(35,36)37)22-6-12-47-13-7-22)30(45)39-29-28-25(40-41-29)4-5-27(38-28)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)
InChIKeyDAWIPRWGMIGIJC-UHFFFAOYSA-N
MW689.71 g/mol
LogP5.61
Rot. Bonds8

About N-[5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 89465648) has the molecular formula C32H32F5N7O3S and a molecular weight of 689.71 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 CID89465648
Molecular FormulaC32H32F5N7O3S
Molecular Weight689.71 g/mol
Exact Mass689.22
IUPAC NameN-[5-[(3,5-difluorophenyl)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(F)cc(F)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C32H32F5N7O3S/c1-42-8-10-43(11-9-42)23-2-3-24(26(17-23)44(31(46)32(35,36)37)22-6-12-47-13-7-22)30(45)39-29-28-25(40-41-29)4-5-27(38-28)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)
InChIKeyDAWIPRWGMIGIJC-UHFFFAOYSA-N
XLogP5.61
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(3,5-difluorophenyl)methylsulfanyl]-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

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CID 60142649
CID 60142649
CID 60143037
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CID 60143038
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CID 60143178
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CID 66736113
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CID 66736345

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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 89465648) is N-[5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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(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)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 DAWIPRWGMIGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N7O3S/c1-42-8-10-43(11-9-42)23-2-3-24(26(17-23)44(31(46)32(35,36)37)22-6-12-47-13-7-22)30(45)39-29-28-25(40-41-29)4-5-27(38-28)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)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-[(3,5-difluorophenyl)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 689.71 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)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 89465648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).