(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C27H30N4O2 — CID 92592487

IUPAC(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnc(C)nc2C)C1
InChIInChI=1S/C27H30N4O2/c1-4-28-26(33)27(16-21-9-8-12-23(15-21)22-10-6-5-7-11-22)13-14-31(18-27)25(32)24-17-29-20(3)30-19(24)2/h5-12,15,17H,4,13-14,16,18H2,1-3H3,(H,28,33)/t27-/m1/s1
InChIKeyIUUPSMKYRKREGE-HHHXNRCGSA-N
MW442.56 g/mol
LogP3.97
Rot. Bonds6

About (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592487) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592487
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnc(C)nc2C)C1
InChIInChI=1S/C27H30N4O2/c1-4-28-26(33)27(16-21-9-8-12-23(15-21)22-10-6-5-7-11-22)13-14-31(18-27)25(32)24-17-29-20(3)30-19(24)2/h5-12,15,17H,4,13-14,16,18H2,1-3H3,(H,28,33)/t27-/m1/s1
InChIKeyIUUPSMKYRKREGE-HHHXNRCGSA-N
XLogP3.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592440
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
N-ethyl-1-(1-ethylpyrazole-3-carbonyl)-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110243404
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 92592317
N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
(3R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-methyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92594863
N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 110245826
N-ethyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110243848
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592487) is (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cnc(C)nc2C)C1.
What is the InChIKey of (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IUUPSMKYRKREGE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-28-26(33)27(16-21-9-8-12-23(15-21)22-10-6-5-7-11-22)13-14-31(18-27)25(32)24-17-29-20(3)30-19(24)2/h5-12,15,17H,4,13-14,16,18H2,1-3H3,(H,28,33)/t27-/m1/s1.
What are the key properties of (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).