1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C30H28F2N6O2 — CID 67476215

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(Cc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1
InChIInChI=1S/C30H28F2N6O2/c1-37-11-8-21(9-12-37)13-23-16-35-27-7-5-20(15-28(27)36-23)3-2-10-34-29(39)24-17-33-19-38(30(24)40)18-22-4-6-25(31)26(32)14-22/h4-7,14-17,19,21H,8-13,18H2,1H3,(H,34,39)
InChIKeyPDFZZIITRHXKOX-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.18
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476215) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476215
Molecular FormulaC30H28F2N6O2
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(Cc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1
InChIInChI=1S/C30H28F2N6O2/c1-37-11-8-21(9-12-37)13-23-16-35-27-7-5-20(15-28(27)36-23)3-2-10-34-29(39)24-17-33-19-38(30(24)40)18-22-4-6-25(31)26(32)14-22/h4-7,14-17,19,21H,8-13,18H2,1H3,(H,34,39)
InChIKeyPDFZZIITRHXKOX-UHFFFAOYSA-N
XLogP3.18
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-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 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476215) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN1CCC(Cc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is PDFZZIITRHXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-37-11-8-21(9-12-37)13-23-16-35-27-7-5-20(15-28(27)36-23)3-2-10-34-29(39)24-17-33-19-38(30(24)40)18-22-4-6-25(31)26(32)14-22/h4-7,14-17,19,21H,8-13,18H2,1H3,(H,34,39).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)methyl]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).