N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide

C27H25ClN4O3 — CID 42430841

IUPACN-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc(CNCc2ccc(-c3ccccc3Cl)o2)cc(NC(=O)c2ccccn2)c1
InChIInChI=1S/C27H25ClN4O3/c1-32(2)27(34)19-13-18(14-20(15-19)31-26(33)24-9-5-6-12-30-24)16-29-17-21-10-11-25(35-21)22-7-3-4-8-23(22)28/h3-15,29H,16-17H2,1-2H3,(H,31,33)
InChIKeyFBKWNHIGDREYLT-UHFFFAOYSA-N
MW488.98 g/mol
LogP5.24
Rot. Bonds8

About N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide

N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide (PubChem CID 42430841) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide
PubChem CID42430841
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC NameN-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1cc(CNCc2ccc(-c3ccccc3Cl)o2)cc(NC(=O)c2ccccn2)c1
InChIInChI=1S/C27H25ClN4O3/c1-32(2)27(34)19-13-18(14-20(15-19)31-26(33)24-9-5-6-12-30-24)16-29-17-21-10-11-25(35-21)22-7-3-4-8-23(22)28/h3-15,29H,16-17H2,1-2H3,(H,31,33)
InChIKeyFBKWNHIGDREYLT-UHFFFAOYSA-N
XLogP5.24
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide (CID 42430841) is N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide is CN(C)C(=O)c1cc(CNCc2ccc(-c3ccccc3Cl)o2)cc(NC(=O)c2ccccn2)c1.
What is the InChIKey of N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide?
The InChIKey is FBKWNHIGDREYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-32(2)27(34)19-13-18(14-20(15-19)31-26(33)24-9-5-6-12-30-24)16-29-17-21-10-11-25(35-21)22-7-3-4-8-23(22)28/h3-15,29H,16-17H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide?
N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-(2-chlorophenyl)furan-2-yl]methylamino]methyl]-5-(dimethylcarbamoyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 42430841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).