3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide

C31H35F3N6O3 — CID 146361388

IUPAC3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C31H35F3N6O3/c1-3-21-18-39(31(42)22-8-7-19(32)16-24(22)28(33)34)14-15-40(21)26-10-9-25(23-6-5-12-36-30(23)43-4-2)38-27(26)29(41)37-20-11-13-35-17-20/h5-10,12,16,20-21,28,35H,3-4,11,13-15,17-18H2,1-2H3,(H,37,41)/t20-,21-/m1/s1
InChIKeyKBLLZXHJSLLBQF-NHCUHLMSSA-N
MW596.65 g/mol
LogP4.45
Rot. Bonds9

About 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide

3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 146361388) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID146361388
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C31H35F3N6O3/c1-3-21-18-39(31(42)22-8-7-19(32)16-24(22)28(33)34)14-15-40(21)26-10-9-25(23-6-5-12-36-30(23)43-4-2)38-27(26)29(41)37-20-11-13-35-17-20/h5-10,12,16,20-21,28,35H,3-4,11,13-15,17-18H2,1-2H3,(H,37,41)/t20-,21-/m1/s1
InChIKeyKBLLZXHJSLLBQF-NHCUHLMSSA-N
XLogP4.45
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide (CID 146361388) is 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1.
What is the InChIKey of 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is KBLLZXHJSLLBQF-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-3-21-18-39(31(42)22-8-7-19(32)16-24(22)28(33)34)14-15-40(21)26-10-9-25(23-6-5-12-36-30(23)43-4-2)38-27(26)29(41)37-20-11-13-35-17-20/h5-10,12,16,20-21,28,35H,3-4,11,13-15,17-18H2,1-2H3,(H,37,41)/t20-,21-/m1/s1.
What are the key properties of 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide?
3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 596.65 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).