2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide

C23H22F3N5O3S — CID 139503495

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H22F3N5O3S/c1-22(2,19-9-10-28-21(30-19)31-35(33,34)18-7-8-18)20(32)29-17-5-3-14(4-6-17)15-11-16(13-27-12-15)23(24,25)26/h3-6,9-13,18H,7-8H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyGGBHHNZWQSPJBT-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide (PubChem CID 139503495) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
PubChem CID139503495
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H22F3N5O3S/c1-22(2,19-9-10-28-21(30-19)31-35(33,34)18-7-8-18)20(32)29-17-5-3-14(4-6-17)15-11-16(13-27-12-15)23(24,25)26/h3-6,9-13,18H,7-8H2,1-2H3,(H,29,32)(H,28,30,31)
InChIKeyGGBHHNZWQSPJBT-UHFFFAOYSA-N
XLogP4.38
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.38
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]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide (CID 139503495) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
The InChIKey is GGBHHNZWQSPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-22(2,19-9-10-28-21(30-19)31-35(33,34)18-7-8-18)20(32)29-17-5-3-14(4-6-17)15-11-16(13-27-12-15)23(24,25)26/h3-6,9-13,18H,7-8H2,1-2H3,(H,29,32)(H,28,30,31).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide has a molecular weight of 505.52 g/mol, XLogP of 4.38, 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]-2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 139503495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).