2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide

C27H49ClFN7O — CID 123883237

IUPAC2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide
SMILESCCCCC(F)CN(C)C1CC(CC)=NC(N)C1C(=O)NC1CNCC(Cl)C1N1CC2CN(C)CC2C1
InChIInChI=1S/C27H49ClFN7O/c1-5-7-8-19(29)16-35(4)23-9-20(6-2)32-26(30)24(23)27(37)33-22-11-31-10-21(28)25(22)36-14-17-12-34(3)13-18(17)15-36/h17-19,21-26,31H,5-16,30H2,1-4H3,(H,33,37)
InChIKeyONXHGLWGJZFVQM-UHFFFAOYSA-N
MW542.19 g/mol
LogP1.53
Rot. Bonds10

About 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide

2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide (PubChem CID 123883237) has the molecular formula C27H49ClFN7O and a molecular weight of 542.19 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide
PubChem CID123883237
Molecular FormulaC27H49ClFN7O
Molecular Weight542.19 g/mol
Exact Mass541.37
IUPAC Name2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide
SMILESCCCCC(F)CN(C)C1CC(CC)=NC(N)C1C(=O)NC1CNCC(Cl)C1N1CC2CN(C)CC2C1
InChIInChI=1S/C27H49ClFN7O/c1-5-7-8-19(29)16-35(4)23-9-20(6-2)32-26(30)24(23)27(37)33-22-11-31-10-21(28)25(22)36-14-17-12-34(3)13-18(17)15-36/h17-19,21-26,31H,5-16,30H2,1-4H3,(H,33,37)
InChIKeyONXHGLWGJZFVQM-UHFFFAOYSA-N
XLogP1.53
TPSA89.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.19
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide (CID 123883237) is 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide is CCCCC(F)CN(C)C1CC(CC)=NC(N)C1C(=O)NC1CNCC(Cl)C1N1CC2CN(C)CC2C1.
What is the InChIKey of 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide?
The InChIKey is ONXHGLWGJZFVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49ClFN7O/c1-5-7-8-19(29)16-35(4)23-9-20(6-2)32-26(30)24(23)27(37)33-22-11-31-10-21(28)25(22)36-14-17-12-34(3)13-18(17)15-36/h17-19,21-26,31H,5-16,30H2,1-4H3,(H,33,37).
What are the key properties of 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide?
2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide has a molecular weight of 542.19 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide is sourced from PubChem (CID 123883237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).