6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C32H38F3N5O4S — CID 156736246

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C32H38F3N5O4S/c1-4-22-19-23(45(42,43)28-11-7-6-10-25(28)32(33,34)35)15-18-40(22)27-13-12-26(24-9-8-16-36-31(24)44-5-2)38-29(27)30(41)37-21-14-17-39(3)20-21/h6-13,16,21-23H,4-5,14-15,17-20H2,1-3H3,(H,37,41)/t21-,22-,23+/m1/s1
InChIKeyZZZNHWYKNMVJRN-ZLNRFVROSA-N
MW645.75 g/mol
LogP5.22
Rot. Bonds9

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 156736246) has the molecular formula C32H38F3N5O4S and a molecular weight of 645.75 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID156736246
Molecular FormulaC32H38F3N5O4S
Molecular Weight645.75 g/mol
Exact Mass645.26
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C32H38F3N5O4S/c1-4-22-19-23(45(42,43)28-11-7-6-10-25(28)32(33,34)35)15-18-40(22)27-13-12-26(24-9-8-16-36-31(24)44-5-2)38-29(27)30(41)37-21-14-17-39(3)20-21/h6-13,16,21-23H,4-5,14-15,17-20H2,1-3H3,(H,37,41)/t21-,22-,23+/m1/s1
InChIKeyZZZNHWYKNMVJRN-ZLNRFVROSA-N
XLogP5.22
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 156736246) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CC[C@H](S(=O)(=O)c3ccccc3C(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,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is ZZZNHWYKNMVJRN-ZLNRFVROSA-N. The full InChI is InChI=1S/C32H38F3N5O4S/c1-4-22-19-23(45(42,43)28-11-7-6-10-25(28)32(33,34)35)15-18-40(22)27-13-12-26(24-9-8-16-36-31(24)44-5-2)38-29(27)30(41)37-21-14-17-39(3)20-21/h6-13,16,21-23H,4-5,14-15,17-20H2,1-3H3,(H,37,41)/t21-,22-,23+/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 645.75 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-3-pyridinyl)-3-[(2R,4S)-2-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156736246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).