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

C30H36F3N7O4 — CID 146361250

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1
InChIInChI=1S/C30H36F3N7O4/c1-5-19-18-39(29(42)21-9-12-24(43-4)38-26(21)30(31,32)33)16-17-40(19)23-11-10-22(20-8-7-13-36-28(20)44-6-2)37-25(23)27(41)35-15-14-34-3/h7-13,19,34H,5-6,14-18H2,1-4H3,(H,35,41)/t19-/m1/s1
InChIKeyKFUPNSCBTJBSLP-LJQANCHMSA-N
MW615.66 g/mol
LogP3.65
Rot. Bonds11

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-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-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide (PubChem CID 146361250) has the molecular formula C30H36F3N7O4 and a molecular weight of 615.66 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-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-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
PubChem CID146361250
Molecular FormulaC30H36F3N7O4
Molecular Weight615.66 g/mol
Exact Mass615.28
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1
InChIInChI=1S/C30H36F3N7O4/c1-5-19-18-39(29(42)21-9-12-24(43-4)38-26(21)30(31,32)33)16-17-40(19)23-11-10-22(20-8-7-13-36-28(20)44-6-2)37-25(23)27(41)35-15-14-34-3/h7-13,19,34H,5-6,14-18H2,1-4H3,(H,35,41)/t19-/m1/s1
InChIKeyKFUPNSCBTJBSLP-LJQANCHMSA-N
XLogP3.65
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-methoxy-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-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide (CID 146361250) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-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-methoxy-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-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1.
What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide?
The InChIKey is KFUPNSCBTJBSLP-LJQANCHMSA-N. The full InChI is InChI=1S/C30H36F3N7O4/c1-5-19-18-39(29(42)21-9-12-24(43-4)38-26(21)30(31,32)33)16-17-40(19)23-11-10-22(20-8-7-13-36-28(20)44-6-2)37-25(23)27(41)35-15-14-34-3/h7-13,19,34H,5-6,14-18H2,1-4H3,(H,35,41)/t19-/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-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-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide has a molecular weight of 615.66 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 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-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 146361250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).