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

C31H33F3N8O4 — CID 89465678

IUPAC4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccnc5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H33F3N8O4/c1-40-11-13-41(14-12-40)22-4-5-23(25(17-22)42(30(44)31(32,33)34)21-8-15-45-16-9-21)29(43)37-28-27-24(38-39-28)6-7-26(36-27)46-19-20-3-2-10-35-18-20/h2-7,10,17-18,21H,8-9,11-16,19H2,1H3,(H2,37,38,39,43)
InChIKeyFRKGWOYSFXHHHS-UHFFFAOYSA-N
MW638.65 g/mol
LogP4.01
Rot. Bonds8

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

4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (PubChem CID 89465678) has the molecular formula C31H33F3N8O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
PubChem CID89465678
Molecular FormulaC31H33F3N8O4
Molecular Weight638.65 g/mol
Exact Mass638.26
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccnc5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H33F3N8O4/c1-40-11-13-41(14-12-40)22-4-5-23(25(17-22)42(30(44)31(32,33)34)21-8-15-45-16-9-21)29(43)37-28-27-24(38-39-28)6-7-26(36-27)46-19-20-3-2-10-35-18-20/h2-7,10,17-18,21H,8-9,11-16,19H2,1H3,(H2,37,38,39,43)
InChIKeyFRKGWOYSFXHHHS-UHFFFAOYSA-N
XLogP4.01
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (CID 89465678) is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccnc5)nc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The InChIKey is FRKGWOYSFXHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O4/c1-40-11-13-41(14-12-40)22-4-5-23(25(17-22)42(30(44)31(32,33)34)21-8-15-45-16-9-21)29(43)37-28-27-24(38-39-28)6-7-26(36-27)46-19-20-3-2-10-35-18-20/h2-7,10,17-18,21H,8-9,11-16,19H2,1H3,(H2,37,38,39,43).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide has a molecular weight of 638.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-(pyridin-3-ylmethoxy)-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 89465678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).