N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C31H26F3N5O6 — CID 58630062

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccccc2)CC3)c(C(=O)NCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H26F3N5O6/c1-43-20-8-9-23(22(14-20)29(41)36-16-26(40)35-15-18-7-10-24-25(13-18)45-17-44-24)39-27-21(28(37-39)31(32,33)34)11-12-38(30(27)42)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15-17H2,1H3,(H,35,40)(H,36,41)
InChIKeyZKKINRRVMQSEMB-UHFFFAOYSA-N
MW621.57 g/mol
LogP3.88
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630062) has the molecular formula C31H26F3N5O6 and a molecular weight of 621.57 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630062
Molecular FormulaC31H26F3N5O6
Molecular Weight621.57 g/mol
Exact Mass621.18
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccccc2)CC3)c(C(=O)NCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H26F3N5O6/c1-43-20-8-9-23(22(14-20)29(41)36-16-26(40)35-15-18-7-10-24-25(13-18)45-17-44-24)39-27-21(28(37-39)31(32,33)34)11-12-38(30(27)42)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15-17H2,1H3,(H,35,40)(H,36,41)
InChIKeyZKKINRRVMQSEMB-UHFFFAOYSA-N
XLogP3.88
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630062) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccccc2)CC3)c(C(=O)NCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is ZKKINRRVMQSEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O6/c1-43-20-8-9-23(22(14-20)29(41)36-16-26(40)35-15-18-7-10-24-25(13-18)45-17-44-24)39-27-21(28(37-39)31(32,33)34)11-12-38(30(27)42)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15-17H2,1H3,(H,35,40)(H,36,41).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 621.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).