(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide

C25H26N4O2 — CID 92592501

IUPAC(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C25H26N4O2/c1-2-27-24(31)25(11-14-29(18-25)23(30)22-17-26-12-13-28-22)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,12-13,15,17H,2,11,14,16,18H2,1H3,(H,27,31)/t25-/m1/s1
InChIKeyNKOCKRNPMZGMEJ-RUZDIDTESA-N
MW414.51 g/mol
LogP3.35
Rot. Bonds6

About (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide

(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 92592501) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
PubChem CID92592501
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnccn2)C1
InChIInChI=1S/C25H26N4O2/c1-2-27-24(31)25(11-14-29(18-25)23(30)22-17-26-12-13-28-22)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,12-13,15,17H,2,11,14,16,18H2,1H3,(H,27,31)/t25-/m1/s1
InChIKeyNKOCKRNPMZGMEJ-RUZDIDTESA-N
XLogP3.35
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(pyrazine-2-carbonyl)-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083881
(3S)-N-ethyl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592146
(3S)-N-ethyl-1-(pyrazine-2-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592493
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
N-ethyl-1-(1-ethylpyrazole-3-carbonyl)-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110243404
(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592440
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
(3R)-N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579676
(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592375
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 92592317

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide (CID 92592501) is (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnccn2)C1.
What is the InChIKey of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is NKOCKRNPMZGMEJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-27-24(31)25(11-14-29(18-25)23(30)22-17-26-12-13-28-22)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,12-13,15,17H,2,11,14,16,18H2,1H3,(H,27,31)/t25-/m1/s1.
What are the key properties of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide?
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).