(3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

C32H35F3N6O5 — CID 146361354

IUPAC(3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C(=O)O)C2)n1
InChIInChI=1S/C32H35F3N6O5/c1-3-21-18-39(31(43)22-8-7-19(33)16-24(22)28(34)35)14-15-41(21)26-10-9-25(23-6-5-12-36-30(23)46-4-2)38-27(26)29(42)37-20-11-13-40(17-20)32(44)45/h5-10,12,16,20-21,28H,3-4,11,13-15,17-18H2,1-2H3,(H,37,42)(H,44,45)/t20-,21-/m1/s1
InChIKeyMWJXNOBXMCEKQA-NHCUHLMSSA-N
MW640.66 g/mol
LogP4.84
Rot. Bonds9

About (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 146361354) has the molecular formula C32H35F3N6O5 and a molecular weight of 640.66 g/mol. Its IUPAC name is (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID146361354
Molecular FormulaC32H35F3N6O5
Molecular Weight640.66 g/mol
Exact Mass640.26
IUPAC Name(3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C(=O)O)C2)n1
InChIInChI=1S/C32H35F3N6O5/c1-3-21-18-39(31(43)22-8-7-19(33)16-24(22)28(34)35)14-15-41(21)26-10-9-25(23-6-5-12-36-30(23)46-4-2)38-27(26)29(42)37-20-11-13-40(17-20)32(44)45/h5-10,12,16,20-21,28H,3-4,11,13-15,17-18H2,1-2H3,(H,37,42)(H,44,45)/t20-,21-/m1/s1
InChIKeyMWJXNOBXMCEKQA-NHCUHLMSSA-N
XLogP4.84
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 146361354) is (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C(=O)O)C2)n1.
What is the InChIKey of (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MWJXNOBXMCEKQA-NHCUHLMSSA-N. The full InChI is InChI=1S/C32H35F3N6O5/c1-3-21-18-39(31(43)22-8-7-19(33)16-24(22)28(34)35)14-15-41(21)26-10-9-25(23-6-5-12-36-30(23)46-4-2)38-27(26)29(42)37-20-11-13-40(17-20)32(44)45/h5-10,12,16,20-21,28H,3-4,11,13-15,17-18H2,1-2H3,(H,37,42)(H,44,45)/t20-,21-/m1/s1.
What are the key properties of (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 640.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146361354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).