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

C32H41F3N6O3 — CID 146361226

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CC4CCC3C4)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C32H41F3N6O3/c1-3-23-19-40(30(43)31(32(33,34)35)17-20-7-8-21(31)16-20)14-15-41(23)26-10-9-25(24-6-5-12-37-29(24)44-4-2)39-27(26)28(42)38-22-11-13-36-18-22/h5-6,9-10,12,20-23,36H,3-4,7-8,11,13-19H2,1-2H3,(H,38,42)/t20?,21?,22-,23-,31?/m1/s1
InChIKeyZEKXSRWQBJIJGE-ZZXHLMTLSA-N
MW614.71 g/mol
LogP4.43
Rot. Bonds8

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

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361226) has the molecular formula C32H41F3N6O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361226
Molecular FormulaC32H41F3N6O3
Molecular Weight614.71 g/mol
Exact Mass614.32
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CC4CCC3C4)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C32H41F3N6O3/c1-3-23-19-40(30(43)31(32(33,34)35)17-20-7-8-21(31)16-20)14-15-41(23)26-10-9-25(24-6-5-12-37-29(24)44-4-2)39-27(26)28(42)38-22-11-13-36-18-22/h5-6,9-10,12,20-23,36H,3-4,7-8,11,13-19H2,1-2H3,(H,38,42)/t20?,21?,22-,23-,31?/m1/s1
InChIKeyZEKXSRWQBJIJGE-ZZXHLMTLSA-N
XLogP4.43
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361226) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CC4CCC3C4)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1.
What is the InChIKey of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is ZEKXSRWQBJIJGE-ZZXHLMTLSA-N. The full InChI is InChI=1S/C32H41F3N6O3/c1-3-23-19-40(30(43)31(32(33,34)35)17-20-7-8-21(31)16-20)14-15-41(23)26-10-9-25(24-6-5-12-37-29(24)44-4-2)39-27(26)28(42)38-22-11-13-36-18-22/h5-6,9-10,12,20-23,36H,3-4,7-8,11,13-19H2,1-2H3,(H,38,42)/t20?,21?,22-,23-,31?/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 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-[2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).