2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide

C22H22FN5O3S — CID 139503389

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22FN5O3S/c1-22(2,19-9-10-25-21(27-19)28-32(30,31)18-7-8-18)20(29)26-17-5-3-14(4-6-17)15-11-16(23)13-24-12-15/h3-6,9-13,18H,7-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeySXZDDNWMJCEILB-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.50
Rot. Bonds7

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide (PubChem CID 139503389) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide
PubChem CID139503389
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22FN5O3S/c1-22(2,19-9-10-25-21(27-19)28-32(30,31)18-7-8-18)20(29)26-17-5-3-14(4-6-17)15-11-16(23)13-24-12-15/h3-6,9-13,18H,7-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeySXZDDNWMJCEILB-UHFFFAOYSA-N
XLogP3.50
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide (CID 139503389) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide?
The InChIKey is SXZDDNWMJCEILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-22(2,19-9-10-25-21(27-19)28-32(30,31)18-7-8-18)20(29)26-17-5-3-14(4-6-17)15-11-16(23)13-24-12-15/h3-6,9-13,18H,7-8H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide has a molecular weight of 455.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 139503389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).