N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide

C34H37FN6O3 — CID 146361522

IUPACN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccncc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C34H37FN6O3/c1-3-26-22-40(34(43)28-9-8-25(35)21-29(28)23-11-15-37-16-12-23)18-19-41(26)31-10-7-24(20-30(31)32(42)38-17-13-36)27-6-5-14-39-33(27)44-4-2/h5-12,14-16,20-21,26H,3-4,13,17-19,22,36H2,1-2H3,(H,38,42)/t26-/m1/s1
InChIKeyBHPHPHXIFQBPLH-AREMUKBSSA-N
MW596.71 g/mol
LogP4.78
Rot. Bonds10

About N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide

N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide (PubChem CID 146361522) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide
PubChem CID146361522
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC NameN-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccncc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C34H37FN6O3/c1-3-26-22-40(34(43)28-9-8-25(35)21-29(28)23-11-15-37-16-12-23)18-19-41(26)31-10-7-24(20-30(31)32(42)38-17-13-36)27-6-5-14-39-33(27)44-4-2/h5-12,14-16,20-21,26H,3-4,13,17-19,22,36H2,1-2H3,(H,38,42)/t26-/m1/s1
InChIKeyBHPHPHXIFQBPLH-AREMUKBSSA-N
XLogP4.78
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide (CID 146361522) is N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccncc3)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide?
The InChIKey is BHPHPHXIFQBPLH-AREMUKBSSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-3-26-22-40(34(43)28-9-8-25(35)21-29(28)23-11-15-37-16-12-23)18-19-41(26)31-10-7-24(20-30(31)32(42)38-17-13-36)27-6-5-14-39-33(27)44-4-2/h5-12,14-16,20-21,26H,3-4,13,17-19,22,36H2,1-2H3,(H,38,42)/t26-/m1/s1.
What are the key properties of N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide?
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide has a molecular weight of 596.71 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(4-fluoro-2-pyridin-4-ylbenzoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 146361522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).