6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C32H36F4N6O3 — CID 146361195

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C32H36F4N6O3/c1-4-22-19-41(31(44)23-9-8-20(33)17-25(23)32(34,35)36)15-16-42(22)27-11-10-26(24-7-6-13-37-30(24)45-5-2)39-28(27)29(43)38-21-12-14-40(3)18-21/h6-11,13,17,21-22H,4-5,12,14-16,18-19H2,1-3H3,(H,38,43)/t21-,22-/m1/s1
InChIKeyGFIXQMRBXLSMDE-FGZHOGPDSA-N
MW628.67 g/mol
LogP4.88
Rot. Bonds8

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361195) has the molecular formula C32H36F4N6O3 and a molecular weight of 628.67 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361195
Molecular FormulaC32H36F4N6O3
Molecular Weight628.67 g/mol
Exact Mass628.28
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C32H36F4N6O3/c1-4-22-19-41(31(44)23-9-8-20(33)17-25(23)32(34,35)36)15-16-42(22)27-11-10-26(24-7-6-13-37-30(24)45-5-2)39-28(27)29(43)38-21-12-14-40(3)18-21/h6-11,13,17,21-22H,4-5,12,14-16,18-19H2,1-3H3,(H,38,43)/t21-,22-/m1/s1
InChIKeyGFIXQMRBXLSMDE-FGZHOGPDSA-N
XLogP4.88
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2-methoxyphenyl)pyridine-2-carboxamide
CID 68187495
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
example 31 [WO2018183145]
CID 135349311
5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
3-[[2-Oxo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide
CID 44425932
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)pyridin-3-yl]methyl]-1H-isoindole-1-carboxamide
CID 44552634
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]-1H-isoindole-1-carboxamide
CID 44555196
[1-Cyclohexyl-2-(3-fluoro-2-methyl-benzyl)-6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56665264

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361195) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1.
What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is GFIXQMRBXLSMDE-FGZHOGPDSA-N. The full InChI is InChI=1S/C32H36F4N6O3/c1-4-22-19-41(31(44)23-9-8-20(33)17-25(23)32(34,35)36)15-16-42(22)27-11-10-26(24-7-6-13-37-30(24)45-5-2)39-28(27)29(43)38-21-12-14-40(3)18-21/h6-11,13,17,21-22H,4-5,12,14-16,18-19H2,1-3H3,(H,38,43)/t21-,22-/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).