2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide

C22H21F3N6OS — CID 139515421

IUPAC2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cn1)c1ccnc(NSC2CC2)n1
InChIInChI=1S/C22H21F3N6OS/c1-2-17(18-7-8-27-21(29-18)31-33-16-4-5-16)20(32)30-19-6-3-13(11-28-19)14-9-15(12-26-10-14)22(23,24)25/h3,6-12,16-17H,2,4-5H2,1H3,(H,27,29,31)(H,28,30,32)
InChIKeyFZIFSDJZFZYAMO-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.31
Rot. Bonds8

About 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide

2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide (PubChem CID 139515421) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide
PubChem CID139515421
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cn1)c1ccnc(NSC2CC2)n1
InChIInChI=1S/C22H21F3N6OS/c1-2-17(18-7-8-27-21(29-18)31-33-16-4-5-16)20(32)30-19-6-3-13(11-28-19)14-9-15(12-26-10-14)22(23,24)25/h3,6-12,16-17H,2,4-5H2,1H3,(H,27,29,31)(H,28,30,32)
InChIKeyFZIFSDJZFZYAMO-UHFFFAOYSA-N
XLogP5.31
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide (CID 139515421) is 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cn1)c1ccnc(NSC2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide?
The InChIKey is FZIFSDJZFZYAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c1-2-17(18-7-8-27-21(29-18)31-33-16-4-5-16)20(32)30-19-6-3-13(11-28-19)14-9-15(12-26-10-14)22(23,24)25/h3,6-12,16-17H,2,4-5H2,1H3,(H,27,29,31)(H,28,30,32).
What are the key properties of 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide has a molecular weight of 474.51 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfanylamino)pyrimidin-4-yl]-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]butanamide is sourced from PubChem (CID 139515421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).