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

C31H41F3N8O3 — CID 175103904

IUPAC6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
SMILESCCNc1ccc(C(=O)N2CCN(C3=C(C(=O)NCCNC)NC(OCC)(c4cccnc4)C=C3)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H41F3N8O3/c1-5-22-20-41(29(44)23-10-11-25(37-6-2)39-27(23)31(32,33)34)17-18-42(22)24-12-13-30(45-7-3,21-9-8-14-36-19-21)40-26(24)28(43)38-16-15-35-4/h8-14,19,22,35,40H,5-7,15-18,20H2,1-4H3,(H,37,39)(H,38,43)/t22-,30?/m1/s1
InChIKeyXNYMYAZAGWDCMI-VWRCBCJMSA-N
MW630.72 g/mol
LogP3.06
Rot. Bonds12

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

6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide (PubChem CID 175103904) has the molecular formula C31H41F3N8O3 and a molecular weight of 630.72 g/mol. Its IUPAC name is 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide.

Molecular Properties

Compound Name6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
PubChem CID175103904
Molecular FormulaC31H41F3N8O3
Molecular Weight630.72 g/mol
Exact Mass630.33
IUPAC Name6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
SMILESCCNc1ccc(C(=O)N2CCN(C3=C(C(=O)NCCNC)NC(OCC)(c4cccnc4)C=C3)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H41F3N8O3/c1-5-22-20-41(29(44)23-10-11-25(37-6-2)39-27(23)31(32,33)34)17-18-42(22)24-12-13-30(45-7-3,21-9-8-14-36-19-21)40-26(24)28(43)38-16-15-35-4/h8-14,19,22,35,40H,5-7,15-18,20H2,1-4H3,(H,37,39)(H,38,43)/t22-,30?/m1/s1
InChIKeyXNYMYAZAGWDCMI-VWRCBCJMSA-N
XLogP3.06
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 53.06
H-Bond Donors ≤ 54
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-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
The IUPAC name of 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide (CID 175103904) is 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide.
What is the SMILES notation for 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
The canonical SMILES for 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide is CCNc1ccc(C(=O)N2CCN(C3=C(C(=O)NCCNC)NC(OCC)(c4cccnc4)C=C3)[C@H](CC)C2)c(C(F)(F)F)n1.
What is the InChIKey of 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
The InChIKey is XNYMYAZAGWDCMI-VWRCBCJMSA-N. The full InChI is InChI=1S/C31H41F3N8O3/c1-5-22-20-41(29(44)23-10-11-25(37-6-2)39-27(23)31(32,33)34)17-18-42(22)24-12-13-30(45-7-3,21-9-8-14-36-19-21)40-26(24)28(43)38-16-15-35-4/h8-14,19,22,35,40H,5-7,15-18,20H2,1-4H3,(H,37,39)(H,38,43)/t22-,30?/m1/s1.
What are the key properties of 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 3.06, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[(2R)-2-ethyl-4-[6-(ethylamino)-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide is sourced from PubChem (CID 175103904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).