N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C40H40F3N9O7 — CID 175664352

IUPACN-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCN(C(C)C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H40F3N9O7/c1-22(37(56)50-16-14-49(15-17-50)25-6-7-26-27(19-25)39(58)52(38(26)57)31-8-9-34(53)46-36(31)55)48-12-10-24(11-13-48)51-21-23-18-30(32(59-2)20-29(23)47-51)45-35(54)28-4-3-5-33(44-28)40(41,42)43/h3-7,18-22,24,31H,8-17H2,1-2H3,(H,45,54)(H,46,53,55)
InChIKeyWBVLIOYQZGRGLM-UHFFFAOYSA-N
MW815.81 g/mol
LogP3.49
Rot. Bonds8

About N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175664352) has the molecular formula C40H40F3N9O7 and a molecular weight of 815.81 g/mol. Its IUPAC name is N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175664352
Molecular FormulaC40H40F3N9O7
Molecular Weight815.81 g/mol
Exact Mass815.30
IUPAC NameN-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCN(C(C)C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H40F3N9O7/c1-22(37(56)50-16-14-49(15-17-50)25-6-7-26-27(19-25)39(58)52(38(26)57)31-8-9-34(53)46-36(31)55)48-12-10-24(11-13-48)51-21-23-18-30(32(59-2)20-29(23)47-51)45-35(54)28-4-3-5-33(44-28)40(41,42)43/h3-7,18-22,24,31H,8-17H2,1-2H3,(H,45,54)(H,46,53,55)
InChIKeyWBVLIOYQZGRGLM-UHFFFAOYSA-N
XLogP3.49
TPSA179.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 175664352) is N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCN(C(C)C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WBVLIOYQZGRGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N9O7/c1-22(37(56)50-16-14-49(15-17-50)25-6-7-26-27(19-25)39(58)52(38(26)57)31-8-9-34(53)46-36(31)55)48-12-10-24(11-13-48)51-21-23-18-30(32(59-2)20-29(23)47-51)45-35(54)28-4-3-5-33(44-28)40(41,42)43/h3-7,18-22,24,31H,8-17H2,1-2H3,(H,45,54)(H,46,53,55).
What are the key properties of N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 815.81 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175664352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).