6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide

C31H39F3N8O3 — CID 146361212

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
SMILESCCNc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NCCNC)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H39F3N8O3/c1-5-20-19-41(30(44)22-10-13-25(36-6-2)40-27(22)31(32,33)34)17-18-42(20)24-12-11-23(21-9-8-14-38-29(21)45-7-3)39-26(24)28(43)37-16-15-35-4/h8-14,20,35H,5-7,15-19H2,1-4H3,(H,36,40)(H,37,43)/t20-/m1/s1
InChIKeySDQJPCMRIXGKLH-HXUWFJFHSA-N
MW628.70 g/mol
LogP4.08
Rot. Bonds12

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide (PubChem CID 146361212) has the molecular formula C31H39F3N8O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
PubChem CID146361212
Molecular FormulaC31H39F3N8O3
Molecular Weight628.70 g/mol
Exact Mass628.31
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
SMILESCCNc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NCCNC)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H39F3N8O3/c1-5-20-19-41(30(44)22-10-13-25(36-6-2)40-27(22)31(32,33)34)17-18-42(20)24-12-11-23(21-9-8-14-38-29(21)45-7-3)39-26(24)28(43)37-16-15-35-4/h8-14,20,35H,5-7,15-19H2,1-4H3,(H,36,40)(H,37,43)/t20-/m1/s1
InChIKeySDQJPCMRIXGKLH-HXUWFJFHSA-N
XLogP4.08
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.70
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide (CID 146361212) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide is CCNc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3C(=O)NCCNC)[C@H](CC)C2)c(C(F)(F)F)n1.
What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide?
The InChIKey is SDQJPCMRIXGKLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H39F3N8O3/c1-5-20-19-41(30(44)22-10-13-25(36-6-2)40-27(22)31(32,33)34)17-18-42(20)24-12-11-23(21-9-8-14-38-29(21)45-7-3)39-26(24)28(43)37-16-15-35-4/h8-14,20,35H,5-7,15-19H2,1-4H3,(H,36,40)(H,37,43)/t20-/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 146361212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).