N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

C37H43FN6O3 — CID 146361685

IUPACN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3c(F)cc(C)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C37H43FN6O3/c1-4-28-23-43(37(46)34-30(19-24(3)20-32(34)38)26-10-8-25(22-40)9-11-26)17-18-44(28)33-13-12-27(21-31(33)35(45)41-16-14-39)29-7-6-15-42-36(29)47-5-2/h6-13,15,19-21,28H,4-5,14,16-18,22-23,39-40H2,1-3H3,(H,41,45)/t28-/m1/s1
InChIKeyVPASUHZWSJKGCZ-MUUNZHRXSA-N
MW638.79 g/mol
LogP5.15
Rot. Bonds11

About N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide

N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (PubChem CID 146361685) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
PubChem CID146361685
Molecular FormulaC37H43FN6O3
Molecular Weight638.79 g/mol
Exact Mass638.34
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3c(F)cc(C)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1
InChIInChI=1S/C37H43FN6O3/c1-4-28-23-43(37(46)34-30(19-24(3)20-32(34)38)26-10-8-25(22-40)9-11-26)17-18-44(28)33-13-12-27(21-31(33)35(45)41-16-14-39)29-7-6-15-42-36(29)47-5-2/h6-13,15,19-21,28H,4-5,14,16-18,22-23,39-40H2,1-3H3,(H,41,45)/t28-/m1/s1
InChIKeyVPASUHZWSJKGCZ-MUUNZHRXSA-N
XLogP5.15
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide (CID 146361685) is N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3c(F)cc(C)cc3-c3ccc(CN)cc3)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
The InChIKey is VPASUHZWSJKGCZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-4-28-23-43(37(46)34-30(19-24(3)20-32(34)38)26-10-8-25(22-40)9-11-26)17-18-44(28)33-13-12-27(21-31(33)35(45)41-16-14-39)29-7-6-15-42-36(29)47-5-2/h6-13,15,19-21,28H,4-5,14,16-18,22-23,39-40H2,1-3H3,(H,41,45)/t28-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide has a molecular weight of 638.79 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-6-fluoro-4-methylbenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 146361685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).