2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide

C18H20Cl3N5O2 — CID 168764668

IUPAC2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide
SMILESCC(C)c1nccc(CN(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl
InChIInChI=1S/C18H20Cl3N5O2/c1-9(2)13-14(10(5-6-22-13)8-26(3)4)23-18(28)25-17(27)11-7-12(19)16(21)24-15(11)20/h5-7,9H,8H2,1-4H3,(H2,23,25,27,28)
InChIKeyDYIQOCYECYGVAX-UHFFFAOYSA-N
MW444.75 g/mol
LogP4.58
Rot. Bonds5

About 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide

2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide (PubChem CID 168764668) has the molecular formula C18H20Cl3N5O2 and a molecular weight of 444.75 g/mol. Its IUPAC name is 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide
PubChem CID168764668
Molecular FormulaC18H20Cl3N5O2
Molecular Weight444.75 g/mol
Exact Mass443.07
IUPAC Name2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide
SMILESCC(C)c1nccc(CN(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl
InChIInChI=1S/C18H20Cl3N5O2/c1-9(2)13-14(10(5-6-22-13)8-26(3)4)23-18(28)25-17(27)11-7-12(19)16(21)24-15(11)20/h5-7,9H,8H2,1-4H3,(H2,23,25,27,28)
InChIKeyDYIQOCYECYGVAX-UHFFFAOYSA-N
XLogP4.58
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.75
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide?
The IUPAC name of 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide (CID 168764668) is 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide?
The canonical SMILES for 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide is CC(C)c1nccc(CN(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.
What is the InChIKey of 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide?
The InChIKey is DYIQOCYECYGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3N5O2/c1-9(2)13-14(10(5-6-22-13)8-26(3)4)23-18(28)25-17(27)11-7-12(19)16(21)24-15(11)20/h5-7,9H,8H2,1-4H3,(H2,23,25,27,28).
What are the key properties of 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide?
2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide has a molecular weight of 444.75 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-N-[[4-[(dimethylamino)methyl]-2-propan-2-yl-3-pyridinyl]carbamoyl]pyridine-3-carboxamide is sourced from PubChem (CID 168764668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).