N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C35H38N8O2 — CID 165163393

IUPACN-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4)CN3)C2)cc1
InChIInChI=1S/C35H38N8O2/c1-41-31(14-15-38-41)27-11-8-23(9-12-27)16-25-18-33(34(44)37-20-24-10-13-32-29(17-24)39-40-42(32)2)43(22-25)35(45)30-19-28(21-36-30)26-6-4-3-5-7-26/h3-15,17,25,28,30,33,36H,16,18-22H2,1-2H3,(H,37,44)
InChIKeyRRMLURWGNTXUHN-UHFFFAOYSA-N
MW602.74 g/mol
LogP3.59
Rot. Bonds8

About N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 165163393) has the molecular formula C35H38N8O2 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID165163393
Molecular FormulaC35H38N8O2
Molecular Weight602.74 g/mol
Exact Mass602.31
IUPAC NameN-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4)CN3)C2)cc1
InChIInChI=1S/C35H38N8O2/c1-41-31(14-15-38-41)27-11-8-23(9-12-27)16-25-18-33(34(44)37-20-24-10-13-32-29(17-24)39-40-42(32)2)43(22-25)35(45)30-19-28(21-36-30)26-6-4-3-5-7-26/h3-15,17,25,28,30,33,36H,16,18-22H2,1-2H3,(H,37,44)
InChIKeyRRMLURWGNTXUHN-UHFFFAOYSA-N
XLogP3.59
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 165163393) is N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is Cn1nccc1-c1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4)CN3)C2)cc1.
What is the InChIKey of N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is RRMLURWGNTXUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2/c1-41-31(14-15-38-41)27-11-8-23(9-12-27)16-25-18-33(34(44)37-20-24-10-13-32-29(17-24)39-40-42(32)2)43(22-25)35(45)30-19-28(21-36-30)26-6-4-3-5-7-26/h3-15,17,25,28,30,33,36H,16,18-22H2,1-2H3,(H,37,44).
What are the key properties of N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).