N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

C34H38FN7O3 — CID 146361506

IUPACN-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccnc(N)c3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C34H38FN7O3/c1-3-25-21-41(34(44)27-9-8-24(35)20-28(27)23-11-14-38-31(37)19-23)16-17-42(25)30-10-7-22(18-29(30)32(43)39-15-12-36)26-6-5-13-40-33(26)45-4-2/h5-11,13-14,18-20,25H,3-4,12,15-17,21,36H2,1-2H3,(H2,37,38)(H,39,43)/t25-/m1/s1
InChIKeyJNBRLMZZSSXGEU-RUZDIDTESA-N
MW611.72 g/mol
LogP4.36
Rot. Bonds10

About N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361506) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID146361506
Molecular FormulaC34H38FN7O3
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccnc(N)c3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C34H38FN7O3/c1-3-25-21-41(34(44)27-9-8-24(35)20-28(27)23-11-14-38-31(37)19-23)16-17-42(25)30-10-7-22(18-29(30)32(43)39-15-12-36)26-6-5-13-40-33(26)45-4-2/h5-11,13-14,18-20,25H,3-4,12,15-17,21,36H2,1-2H3,(H2,37,38)(H,39,43)/t25-/m1/s1
InChIKeyJNBRLMZZSSXGEU-RUZDIDTESA-N
XLogP4.36
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361506) is N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3-c3ccnc(N)c3)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is JNBRLMZZSSXGEU-RUZDIDTESA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-3-25-21-41(34(44)27-9-8-24(35)20-28(27)23-11-14-38-31(37)19-23)16-17-42(25)30-10-7-22(18-29(30)32(43)39-15-12-36)26-6-5-13-40-33(26)45-4-2/h5-11,13-14,18-20,25H,3-4,12,15-17,21,36H2,1-2H3,(H2,37,38)(H,39,43)/t25-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 611.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-[2-(2-amino-4-pyridinyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).