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

C30H39F3N6O3 — CID 146361246

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C30H39F3N6O3/c1-4-21-19-38(28(41)29(12-7-13-29)30(31,32)33)16-17-39(21)24-10-9-23(22-8-6-14-34-27(22)42-5-2)36-25(24)26(40)35-20-11-15-37(3)18-20/h6,8-10,14,20-21H,4-5,7,11-13,15-19H2,1-3H3,(H,35,40)/t20-,21-/m1/s1
InChIKeyYQDLZARCHLAKFC-NHCUHLMSSA-N
MW588.68 g/mol
LogP4.14
Rot. Bonds8

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

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361246) has the molecular formula C30H39F3N6O3 and a molecular weight of 588.68 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]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-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361246
Molecular FormulaC30H39F3N6O3
Molecular Weight588.68 g/mol
Exact Mass588.30
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C30H39F3N6O3/c1-4-21-19-38(28(41)29(12-7-13-29)30(31,32)33)16-17-39(21)24-10-9-23(22-8-6-14-34-27(22)42-5-2)36-25(24)26(40)35-20-11-15-37(3)18-20/h6,8-10,14,20-21H,4-5,7,11-13,15-19H2,1-3H3,(H,35,40)/t20-,21-/m1/s1
InChIKeyYQDLZARCHLAKFC-NHCUHLMSSA-N
XLogP4.14
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]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-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361246) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]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-[1-(trifluoromethyl)cyclobutanecarbonyl]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-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)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-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is YQDLZARCHLAKFC-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H39F3N6O3/c1-4-21-19-38(28(41)29(12-7-13-29)30(31,32)33)16-17-39(21)24-10-9-23(22-8-6-14-34-27(22)42-5-2)36-25(24)26(40)35-20-11-15-37(3)18-20/h6,8-10,14,20-21H,4-5,7,11-13,15-19H2,1-3H3,(H,35,40)/t20-,21-/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 588.68 g/mol, XLogP of 4.14, 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-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).