6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C34H45F3N6O3 — CID 146361278

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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)CC4)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C34H45F3N6O3/c1-4-24-22-42(31(45)32-11-14-33(15-12-32,16-13-32)34(35,36)37)19-20-43(24)27-9-8-26(25-7-6-17-38-30(25)46-5-2)40-28(27)29(44)39-23-10-18-41(3)21-23/h6-9,17,23-24H,4-5,10-16,18-22H2,1-3H3,(H,39,44)/t23-,24-,32?,33?/m1/s1
InChIKeyUHLUXVPCAKJTGJ-MXZAQFNOSA-N
MW642.77 g/mol
LogP5.31
Rot. Bonds8

About 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361278) has the molecular formula C34H45F3N6O3 and a molecular weight of 642.77 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361278
Molecular FormulaC34H45F3N6O3
Molecular Weight642.77 g/mol
Exact Mass642.35
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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)CC4)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIInChI=1S/C34H45F3N6O3/c1-4-24-22-42(31(45)32-11-14-33(15-12-32,16-13-32)34(35,36)37)19-20-43(24)27-9-8-26(25-7-6-17-38-30(25)46-5-2)40-28(27)29(44)39-23-10-18-41(3)21-23/h6-9,17,23-24H,4-5,10-16,18-22H2,1-3H3,(H,39,44)/t23-,24-,32?,33?/m1/s1
InChIKeyUHLUXVPCAKJTGJ-MXZAQFNOSA-N
XLogP5.31
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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[2.2.2]octane-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[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361278) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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[2.2.2]octane-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[2.2.2]octane-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)CC4)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[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is UHLUXVPCAKJTGJ-MXZAQFNOSA-N. The full InChI is InChI=1S/C34H45F3N6O3/c1-4-24-22-42(31(45)32-11-14-33(15-12-32,16-13-32)34(35,36)37)19-20-43(24)27-9-8-26(25-7-6-17-38-30(25)46-5-2)40-28(27)29(44)39-23-10-18-41(3)21-23/h6-9,17,23-24H,4-5,10-16,18-22H2,1-3H3,(H,39,44)/t23-,24-,32?,33?/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.2]octane-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[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 642.77 g/mol, XLogP of 5.31, 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[2.2.2]octane-1-carbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).