4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide

C26H35N9O — CID 91667377

IUPAC4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide
SMILESCn1cccc1C(=O)N1CCN(/C(N)=N/c2ccc(N3CCC(CCn4cncn4)CC3)cc2)CC1
InChIInChI=1S/C26H35N9O/c1-31-11-2-3-24(31)25(36)33-15-17-34(18-16-33)26(27)30-22-4-6-23(7-5-22)32-12-8-21(9-13-32)10-14-35-20-28-19-29-35/h2-7,11,19-21H,8-10,12-18H2,1H3,(H2,27,30)
InChIKeyZOZUGQNXLOUPOX-UHFFFAOYSA-N
MW489.63 g/mol
LogP2.33
Rot. Bonds6

About 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide

4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide (PubChem CID 91667377) has the molecular formula C26H35N9O and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide
PubChem CID91667377
Molecular FormulaC26H35N9O
Molecular Weight489.63 g/mol
Exact Mass489.30
IUPAC Name4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide
SMILESCn1cccc1C(=O)N1CCN(/C(N)=N/c2ccc(N3CCC(CCn4cncn4)CC3)cc2)CC1
InChIInChI=1S/C26H35N9O/c1-31-11-2-3-24(31)25(36)33-15-17-34(18-16-33)26(27)30-22-4-6-23(7-5-22)32-12-8-21(9-13-32)10-14-35-20-28-19-29-35/h2-7,11,19-21H,8-10,12-18H2,1H3,(H2,27,30)
InChIKeyZOZUGQNXLOUPOX-UHFFFAOYSA-N
XLogP2.33
TPSA100.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide 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 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide (CID 91667377) is 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide is Cn1cccc1C(=O)N1CCN(/C(N)=N/c2ccc(N3CCC(CCn4cncn4)CC3)cc2)CC1.
What is the InChIKey of 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide?
The InChIKey is ZOZUGQNXLOUPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O/c1-31-11-2-3-24(31)25(36)33-15-17-34(18-16-33)26(27)30-22-4-6-23(7-5-22)32-12-8-21(9-13-32)10-14-35-20-28-19-29-35/h2-7,11,19-21H,8-10,12-18H2,1H3,(H2,27,30).
What are the key properties of 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide?
4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide has a molecular weight of 489.63 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrole-2-carbonyl)-N'-[4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-1-yl]phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 91667377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).