N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide

C41H48FN9O5 — CID 155448664

IUPACN-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4CCN(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(C)(C)F)n1
InChIInChI=1S/C41H48FN9O5/c1-41(2,42)36-7-5-6-29(43-36)38(53)44-31-20-26-24-50(46-30(26)22-35(31)56-4)27-10-8-25(9-11-27)23-48-16-18-49(19-17-48)28-12-13-32-34(21-28)47(3)40(55)51(32)33-14-15-37(52)45-39(33)54/h5-7,12-13,20-22,24-25,27,33H,8-11,14-19,23H2,1-4H3,(H,44,53)(H,45,52,54)
InChIKeyFJMPVTZKHHPNCS-UHFFFAOYSA-N
MW765.89 g/mol
LogP5.08
Rot. Bonds9

About N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide (PubChem CID 155448664) has the molecular formula C41H48FN9O5 and a molecular weight of 765.89 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide
PubChem CID155448664
Molecular FormulaC41H48FN9O5
Molecular Weight765.89 g/mol
Exact Mass765.38
IUPAC NameN-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4CCN(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(C)(C)F)n1
InChIInChI=1S/C41H48FN9O5/c1-41(2,42)36-7-5-6-29(43-36)38(53)44-31-20-26-24-50(46-30(26)22-35(31)56-4)27-10-8-25(9-11-27)23-48-16-18-49(19-17-48)28-12-13-32-34(21-28)47(3)40(55)51(32)33-14-15-37(52)45-39(33)54/h5-7,12-13,20-22,24-25,27,33H,8-11,14-19,23H2,1-4H3,(H,44,53)(H,45,52,54)
InChIKeyFJMPVTZKHHPNCS-UHFFFAOYSA-N
XLogP5.08
TPSA148.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.89
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide (CID 155448664) is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide is COc1cc2nn(C3CCC(CN4CCN(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(C)(C)F)n1.
What is the InChIKey of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?
The InChIKey is FJMPVTZKHHPNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN9O5/c1-41(2,42)36-7-5-6-29(43-36)38(53)44-31-20-26-24-50(46-30(26)22-35(31)56-4)27-10-8-25(9-11-27)23-48-16-18-49(19-17-48)28-12-13-32-34(21-28)47(3)40(55)51(32)33-14-15-37(52)45-39(33)54/h5-7,12-13,20-22,24-25,27,33H,8-11,14-19,23H2,1-4H3,(H,44,53)(H,45,52,54).
What are the key properties of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide?
N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide has a molecular weight of 765.89 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(2-fluoropropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 155448664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).