N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide

C34H45FN6O3 — CID 146361345

IUPACN-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3N(C)CC)C[C@H]2CC)c(C(=O)NCCN(C)C)c1
InChIInChI=1S/C34H45FN6O3/c1-7-26-23-40(34(43)28-14-13-25(35)22-31(28)39(6)8-2)19-20-41(26)30-15-12-24(27-11-10-16-37-33(27)44-9-3)21-29(30)32(42)36-17-18-38(4)5/h10-16,21-22,26H,7-9,17-20,23H2,1-6H3,(H,36,42)/t26-/m1/s1
InChIKeyKITKNVBYLUIZIE-AREMUKBSSA-N
MW604.77 g/mol
LogP4.77
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide

N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide (PubChem CID 146361345) has the molecular formula C34H45FN6O3 and a molecular weight of 604.77 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide
PubChem CID146361345
Molecular FormulaC34H45FN6O3
Molecular Weight604.77 g/mol
Exact Mass604.35
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3N(C)CC)C[C@H]2CC)c(C(=O)NCCN(C)C)c1
InChIInChI=1S/C34H45FN6O3/c1-7-26-23-40(34(43)28-14-13-25(35)22-31(28)39(6)8-2)19-20-41(26)30-15-12-24(27-11-10-16-37-33(27)44-9-3)21-29(30)32(42)36-17-18-38(4)5/h10-16,21-22,26H,7-9,17-20,23H2,1-6H3,(H,36,42)/t26-/m1/s1
InChIKeyKITKNVBYLUIZIE-AREMUKBSSA-N
XLogP4.77
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide (CID 146361345) is N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3N(C)CC)C[C@H]2CC)c(C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide?
The InChIKey is KITKNVBYLUIZIE-AREMUKBSSA-N. The full InChI is InChI=1S/C34H45FN6O3/c1-7-26-23-40(34(43)28-14-13-25(35)22-31(28)39(6)8-2)19-20-41(26)30-15-12-24(27-11-10-16-37-33(27)44-9-3)21-29(30)32(42)36-17-18-38(4)5/h10-16,21-22,26H,7-9,17-20,23H2,1-6H3,(H,36,42)/t26-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide?
N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide has a molecular weight of 604.77 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-[ethyl(methyl)amino]-4-fluorobenzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 146361345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).