3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C33H34F2N8O6 — CID 146599791

IUPAC3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3ccc4c(cnn4CCOCC4CCC(n5cc([N+](=O)[O-])c(C(F)F)n5)CC4)c3)c21
InChIInChI=1S/C33H34F2N8O6/c1-39-30-23(3-2-4-25(30)42(33(39)46)26-11-12-28(44)37-32(26)45)20-7-10-24-21(15-20)16-36-40(24)13-14-49-18-19-5-8-22(9-6-19)41-17-27(43(47)48)29(38-41)31(34)35/h2-4,7,10,15-17,19,22,26,31H,5-6,8-9,11-14,18H2,1H3,(H,37,44,45)
InChIKeyBMTKRJCGZSBFGP-UHFFFAOYSA-N
MW676.68 g/mol
LogP4.82
Rot. Bonds10

About 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146599791) has the molecular formula C33H34F2N8O6 and a molecular weight of 676.68 g/mol. Its IUPAC name is 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146599791
Molecular FormulaC33H34F2N8O6
Molecular Weight676.68 g/mol
Exact Mass676.26
IUPAC Name3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3ccc4c(cnn4CCOCC4CCC(n5cc([N+](=O)[O-])c(C(F)F)n5)CC4)c3)c21
InChIInChI=1S/C33H34F2N8O6/c1-39-30-23(3-2-4-25(30)42(33(39)46)26-11-12-28(44)37-32(26)45)20-7-10-24-21(15-20)16-36-40(24)13-14-49-18-19-5-8-22(9-6-19)41-17-27(43(47)48)29(38-41)31(34)35/h2-4,7,10,15-17,19,22,26,31H,5-6,8-9,11-14,18H2,1H3,(H,37,44,45)
InChIKeyBMTKRJCGZSBFGP-UHFFFAOYSA-N
XLogP4.82
TPSA161.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146599791) is 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3ccc4c(cnn4CCOCC4CCC(n5cc([N+](=O)[O-])c(C(F)F)n5)CC4)c3)c21.
What is the InChIKey of 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is BMTKRJCGZSBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O6/c1-39-30-23(3-2-4-25(30)42(33(39)46)26-11-12-28(44)37-32(26)45)20-7-10-24-21(15-20)16-36-40(24)13-14-49-18-19-5-8-22(9-6-19)41-17-27(43(47)48)29(38-41)31(34)35/h2-4,7,10,15-17,19,22,26,31H,5-6,8-9,11-14,18H2,1H3,(H,37,44,45).
What are the key properties of 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 676.68 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethyl]indazol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146599791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).