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

C32H37F4N5O4S — CID 156736206

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCC(S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C32H37F4N5O4S/c1-4-22-18-23(46(43,44)28-11-8-20(33)17-25(28)32(34,35)36)13-16-41(22)27-10-9-26(24-7-6-14-37-31(24)45-5-2)39-29(27)30(42)38-21-12-15-40(3)19-21/h6-11,14,17,21-23H,4-5,12-13,15-16,18-19H2,1-3H3,(H,38,42)/t21-,22-,23?/m1/s1
InChIKeyXZTOBDJKNPNHFW-WELAQSEPSA-N
MW663.74 g/mol
LogP5.36
Rot. Bonds9

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-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)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 156736206) has the molecular formula C32H37F4N5O4S and a molecular weight of 663.74 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-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)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID156736206
Molecular FormulaC32H37F4N5O4S
Molecular Weight663.74 g/mol
Exact Mass663.25
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCC(S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C32H37F4N5O4S/c1-4-22-18-23(46(43,44)28-11-8-20(33)17-25(28)32(34,35)36)13-16-41(22)27-10-9-26(24-7-6-14-37-31(24)45-5-2)39-29(27)30(42)38-21-12-15-40(3)19-21/h6-11,14,17,21-23H,4-5,12-13,15-16,18-19H2,1-3H3,(H,38,42)/t21-,22-,23?/m1/s1
InChIKeyXZTOBDJKNPNHFW-WELAQSEPSA-N
XLogP5.36
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-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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CID 66710535
N-((trans)-3-fluoro-1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)-5-(4-(4-(methylsulfonyl) benzoyl)piperidine-1-carbonyl)picolinamide
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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-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)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 156736206) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-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)-2-ethyl-4-[4-fluoro-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)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCC(S(=O)(=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)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is XZTOBDJKNPNHFW-WELAQSEPSA-N. The full InChI is InChI=1S/C32H37F4N5O4S/c1-4-22-18-23(46(43,44)28-11-8-20(33)17-25(28)32(34,35)36)13-16-41(22)27-10-9-26(24-7-6-14-37-31(24)45-5-2)39-29(27)30(42)38-21-12-15-40(3)19-21/h6-11,14,17,21-23H,4-5,12-13,15-16,18-19H2,1-3H3,(H,38,42)/t21-,22-,23?/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-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)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 663.74 g/mol, XLogP of 5.36, 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)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156736206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).