6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C33H43F3N6O3 — CID 146361204

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C34CCC(C(F)(F)F)(CC3)C4)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C33H43F3N6O3/c1-4-23-20-41(30(44)31-11-13-32(21-31,14-12-31)33(34,35)36)17-18-42(23)26-9-8-25(24-7-6-15-37-29(24)45-5-2)39-27(26)28(43)38-22-10-16-40(3)19-22/h6-9,15,22-23H,4-5,10-14,16-21H2,1-3H3,(H,38,43)/t22-,23-,31?,32?/m1/s1
InChIKeyGGBQYJAQVIZGFU-IGEMPDKNSA-N
MW628.74 g/mol
LogP4.92
Rot. Bonds8

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361204) has the molecular formula C33H43F3N6O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]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-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361204
Molecular FormulaC33H43F3N6O3
Molecular Weight628.74 g/mol
Exact Mass628.33
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C34CCC(C(F)(F)F)(CC3)C4)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C33H43F3N6O3/c1-4-23-20-41(30(44)31-11-13-32(21-31,14-12-31)33(34,35)36)17-18-42(23)26-9-8-25(24-7-6-15-37-29(24)45-5-2)39-27(26)28(43)38-22-10-16-40(3)19-22/h6-9,15,22-23H,4-5,10-14,16-21H2,1-3H3,(H,38,43)/t22-,23-,31?,32?/m1/s1
InChIKeyGGBQYJAQVIZGFU-IGEMPDKNSA-N
XLogP4.92
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]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-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]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-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361204) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]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-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]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-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)C34CCC(C(F)(F)F)(CC3)C4)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-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is GGBQYJAQVIZGFU-IGEMPDKNSA-N. The full InChI is InChI=1S/C33H43F3N6O3/c1-4-23-20-41(30(44)31-11-13-32(21-31,14-12-31)33(34,35)36)17-18-42(23)26-9-8-25(24-7-6-15-37-29(24)45-5-2)39-27(26)28(43)38-22-10-16-40(3)19-22/h6-9,15,22-23H,4-5,10-14,16-21H2,1-3H3,(H,38,43)/t22-,23-,31?,32?/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 628.74 g/mol, XLogP of 4.92, 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-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).