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

C32H36F4N6O4 — CID 146361455

IUPAC3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)c1F
InChIInChI=1S/C32H36F4N6O4/c1-4-20-18-41(31(44)23-9-11-25(45-3)40-28(23)32(34,35)36)15-16-42(20)24-10-8-21(22-7-6-13-38-30(22)46-5-2)27(33)26(24)29(43)39-19-12-14-37-17-19/h6-11,13,19-20,37H,4-5,12,14-18H2,1-3H3,(H,39,43)/t19-,20-/m1/s1
InChIKeyHOBRRFNOCHGJSE-WOJBJXKFSA-N
MW644.67 g/mol
LogP4.54
Rot. Bonds9

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

3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide (PubChem CID 146361455) has the molecular formula C32H36F4N6O4 and a molecular weight of 644.67 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
PubChem CID146361455
Molecular FormulaC32H36F4N6O4
Molecular Weight644.67 g/mol
Exact Mass644.27
IUPAC Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)c1F
InChIInChI=1S/C32H36F4N6O4/c1-4-20-18-41(31(44)23-9-11-25(45-3)40-28(23)32(34,35)36)15-16-42(20)24-10-8-21(22-7-6-13-38-30(22)46-5-2)27(33)26(24)29(43)39-19-12-14-37-17-19/h6-11,13,19-20,37H,4-5,12,14-18H2,1-3H3,(H,39,43)/t19-,20-/m1/s1
InChIKeyHOBRRFNOCHGJSE-WOJBJXKFSA-N
XLogP4.54
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide (CID 146361455) is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(OC)nc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)c1F.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide?
The InChIKey is HOBRRFNOCHGJSE-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H36F4N6O4/c1-4-20-18-41(31(44)23-9-11-25(45-3)40-28(23)32(34,35)36)15-16-42(20)24-10-8-21(22-7-6-13-38-30(22)46-5-2)27(33)26(24)29(43)39-19-12-14-37-17-19/h6-11,13,19-20,37H,4-5,12,14-18H2,1-3H3,(H,39,43)/t19-,20-/m1/s1.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide?
3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide has a molecular weight of 644.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 146361455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).