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

C31H30Cl2F3N7O5S — CID 89465680

IUPACN-[5-(3,5-dichlorophenyl)sulfonyl-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)c5cc(Cl)cc(Cl)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H30Cl2F3N7O5S/c1-41-8-10-42(11-9-41)21-2-3-23(25(17-21)43(30(45)31(34,35)36)20-6-12-48-13-7-20)29(44)38-28-27-24(39-40-28)4-5-26(37-27)49(46,47)22-15-18(32)14-19(33)16-22/h2-5,14-17,20H,6-13H2,1H3,(H2,38,39,40,44)
InChIKeyWIOWKDIFCPHILC-UHFFFAOYSA-N
MW740.59 g/mol
LogP5.18
Rot. Bonds7

About N-[5-(3,5-dichlorophenyl)sulfonyl-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-dichlorophenyl)sulfonyl-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 89465680) has the molecular formula C31H30Cl2F3N7O5S and a molecular weight of 740.59 g/mol. Its IUPAC name is N-[5-(3,5-dichlorophenyl)sulfonyl-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-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID89465680
Molecular FormulaC31H30Cl2F3N7O5S
Molecular Weight740.59 g/mol
Exact Mass739.14
IUPAC NameN-[5-(3,5-dichlorophenyl)sulfonyl-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)c5cc(Cl)cc(Cl)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H30Cl2F3N7O5S/c1-41-8-10-42(11-9-41)21-2-3-23(25(17-21)43(30(45)31(34,35)36)20-6-12-48-13-7-20)29(44)38-28-27-24(39-40-28)4-5-26(37-27)49(46,47)22-15-18(32)14-19(33)16-22/h2-5,14-17,20H,6-13H2,1H3,(H2,38,39,40,44)
InChIKeyWIOWKDIFCPHILC-UHFFFAOYSA-N
XLogP5.18
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-(3,5-dichlorophenyl)sulfonyl-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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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dichlorophenyl)sulfonyl-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-dichlorophenyl)sulfonyl-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide (CID 89465680) is N-[5-(3,5-dichlorophenyl)sulfonyl-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-dichlorophenyl)sulfonyl-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-dichlorophenyl)sulfonyl-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)c5cc(Cl)cc(Cl)c5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-dichlorophenyl)sulfonyl-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 WIOWKDIFCPHILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F3N7O5S/c1-41-8-10-42(11-9-41)21-2-3-23(25(17-21)43(30(45)31(34,35)36)20-6-12-48-13-7-20)29(44)38-28-27-24(39-40-28)4-5-26(37-27)49(46,47)22-15-18(32)14-19(33)16-22/h2-5,14-17,20H,6-13H2,1H3,(H2,38,39,40,44).
What are the key properties of N-[5-(3,5-dichlorophenyl)sulfonyl-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-dichlorophenyl)sulfonyl-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 740.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dichlorophenyl)sulfonyl-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 89465680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).