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

C31H36F3N7O4 — CID 146361243

IUPAC6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C31H36F3N7O4/c1-4-20-18-40(30(43)22-8-11-25(44-3)39-27(22)31(32,33)34)15-16-41(20)24-10-9-23(21-7-6-13-36-29(21)45-5-2)38-26(24)28(42)37-19-12-14-35-17-19/h6-11,13,19-20,35H,4-5,12,14-18H2,1-3H3,(H,37,42)/t19-,20-/m1/s1
InChIKeyOIVBKPRVCDGTFM-WOJBJXKFSA-N
MW627.67 g/mol
LogP3.80
Rot. Bonds9

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

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361243) has the molecular formula C31H36F3N7O4 and a molecular weight of 627.67 g/mol. Its IUPAC name is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-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-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361243
Molecular FormulaC31H36F3N7O4
Molecular Weight627.67 g/mol
Exact Mass627.28
IUPAC Name6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C31H36F3N7O4/c1-4-20-18-40(30(43)22-8-11-25(44-3)39-27(22)31(32,33)34)15-16-41(20)24-10-9-23(21-7-6-13-36-29(21)45-5-2)38-26(24)28(42)37-19-12-14-35-17-19/h6-11,13,19-20,35H,4-5,12,14-18H2,1-3H3,(H,37,42)/t19-,20-/m1/s1
InChIKeyOIVBKPRVCDGTFM-WOJBJXKFSA-N
XLogP3.80
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-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-[6-methoxy-2-(trifluoromethyl)pyridine-3-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-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361243) is 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-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-[6-methoxy-2-(trifluoromethyl)pyridine-3-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-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)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-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is OIVBKPRVCDGTFM-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H36F3N7O4/c1-4-20-18-40(30(43)22-8-11-25(44-3)39-27(22)31(32,33)34)15-16-41(20)24-10-9-23(21-7-6-13-36-29(21)45-5-2)38-26(24)28(42)37-19-12-14-35-17-19/h6-11,13,19-20,35H,4-5,12,14-18H2,1-3H3,(H,37,42)/t19-,20-/m1/s1.
What are the key properties of 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 627.67 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).