2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide

C23H23F3N6O4S — CID 139503557

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H23F3N6O4S/c1-2-18(19-7-8-28-22(30-19)32-37(34,35)17-4-5-17)21(33)31-20-6-3-14(11-29-20)15-9-16(12-27-10-15)36-13-23(24,25)26/h3,6-12,17-18H,2,4-5,13H2,1H3,(H,28,30,32)(H,29,31,33)
InChIKeyIRTMELRCJAWTDG-UHFFFAOYSA-N
MW536.54 g/mol
LogP3.91
Rot. Bonds10

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide (PubChem CID 139503557) has the molecular formula C23H23F3N6O4S and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide
PubChem CID139503557
Molecular FormulaC23H23F3N6O4S
Molecular Weight536.54 g/mol
Exact Mass536.15
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H23F3N6O4S/c1-2-18(19-7-8-28-22(30-19)32-37(34,35)17-4-5-17)21(33)31-20-6-3-14(11-29-20)15-9-16(12-27-10-15)36-13-23(24,25)26/h3,6-12,17-18H,2,4-5,13H2,1H3,(H,28,30,32)(H,29,31,33)
InChIKeyIRTMELRCJAWTDG-UHFFFAOYSA-N
XLogP3.91
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide (CID 139503557) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide?
The InChIKey is IRTMELRCJAWTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4S/c1-2-18(19-7-8-28-22(30-19)32-37(34,35)17-4-5-17)21(33)31-20-6-3-14(11-29-20)15-9-16(12-27-10-15)36-13-23(24,25)26/h3,6-12,17-18H,2,4-5,13H2,1H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide has a molecular weight of 536.54 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butanamide is sourced from PubChem (CID 139503557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).