N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide

C14H20F3N5O2 — CID 87947328

IUPACN-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CNC=O)C(=O)NNc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C14H20F3N5O2/c1-2-3-4-5-10(8-18-9-23)13(24)22-21-12-7-6-11(19-20-12)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,18,23)(H,20,21)(H,22,24)/t10-/m1/s1
InChIKeyGTCOMGUBIJHEMV-SNVBAGLBSA-N
MW347.34 g/mol
LogP1.88
Rot. Bonds10

About N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide

N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 87947328) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide
PubChem CID87947328
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC NameN-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CNC=O)C(=O)NNc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C14H20F3N5O2/c1-2-3-4-5-10(8-18-9-23)13(24)22-21-12-7-6-11(19-20-12)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,18,23)(H,20,21)(H,22,24)/t10-/m1/s1
InChIKeyGTCOMGUBIJHEMV-SNVBAGLBSA-N
XLogP1.88
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide (CID 87947328) is N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@H](CNC=O)C(=O)NNc1ccc(C(F)(F)F)nn1.
What is the InChIKey of N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is GTCOMGUBIJHEMV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-2-3-4-5-10(8-18-9-23)13(24)22-21-12-7-6-11(19-20-12)14(15,16)17/h6-7,9-10H,2-5,8H2,1H3,(H,18,23)(H,20,21)(H,22,24)/t10-/m1/s1.
What are the key properties of N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide?
N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 347.34 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 87947328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).