N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide

C46H51FN10O5S — CID 167308726

IUPACN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(C(=O)N6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C46H51FN10O5S/c1-46(48)13-17-55(18-14-46)39-26-50-41(27-49-39)63-34-4-2-3-32(25-34)51-42(59)30-5-8-37(36(47)24-30)54-15-11-29(12-16-54)44(61)56-21-19-53(20-22-56)33-6-7-35-31(23-33)28-57(45(35)62)38-9-10-40(58)52-43(38)60/h2-8,23-27,29,38H,9-22,28,48H2,1H3,(H,51,59)(H,52,58,60)
InChIKeyWAYHPBJWHHUUAZ-UHFFFAOYSA-N
MW875.04 g/mol
LogP4.66
Rot. Bonds9

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 167308726) has the molecular formula C46H51FN10O5S and a molecular weight of 875.04 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide
PubChem CID167308726
Molecular FormulaC46H51FN10O5S
Molecular Weight875.04 g/mol
Exact Mass874.37
IUPAC NameN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(C(=O)N6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C46H51FN10O5S/c1-46(48)13-17-55(18-14-46)39-26-50-41(27-49-39)63-34-4-2-3-32(25-34)51-42(59)30-5-8-37(36(47)24-30)54-15-11-29(12-16-54)44(61)56-21-19-53(20-22-56)33-6-7-35-31(23-33)28-57(45(35)62)38-9-10-40(58)52-43(38)60/h2-8,23-27,29,38H,9-22,28,48H2,1H3,(H,51,59)(H,52,58,60)
InChIKeyWAYHPBJWHHUUAZ-UHFFFAOYSA-N
XLogP4.66
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.04
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide (CID 167308726) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(C(=O)N6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c(F)c4)c3)cn2)CC1.
What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide?
The InChIKey is WAYHPBJWHHUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN10O5S/c1-46(48)13-17-55(18-14-46)39-26-50-41(27-49-39)63-34-4-2-3-32(25-34)51-42(59)30-5-8-37(36(47)24-30)54-15-11-29(12-16-54)44(61)56-21-19-53(20-22-56)33-6-7-35-31(23-33)28-57(45(35)62)38-9-10-40(58)52-43(38)60/h2-8,23-27,29,38H,9-22,28,48H2,1H3,(H,51,59)(H,52,58,60).
What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide?
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 875.04 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carbonyl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 167308726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).