1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea

C25H30F4N6O3S — CID 155313259

IUPAC1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1
InChIInChI=1S/C25H30F4N6O3S/c1-14(2)19-10-17(26)11-20(16-7-8-30-21(9-16)25(27,28)29)23(19)31-24(36)33-39(37,38)22-12-18(13-34(5)6)35(32-22)15(3)4/h7-12,14-15H,13H2,1-6H3,(H2,31,33,36)
InChIKeyAMELXWXATWBJPN-UHFFFAOYSA-N
MW570.61 g/mol
LogP5.38
Rot. Bonds8

About 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea

1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea (PubChem CID 155313259) has the molecular formula C25H30F4N6O3S and a molecular weight of 570.61 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea
PubChem CID155313259
Molecular FormulaC25H30F4N6O3S
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC Name1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1
InChIInChI=1S/C25H30F4N6O3S/c1-14(2)19-10-17(26)11-20(16-7-8-30-21(9-16)25(27,28)29)23(19)31-24(36)33-39(37,38)22-12-18(13-34(5)6)35(32-22)15(3)4/h7-12,14-15H,13H2,1-6H3,(H2,31,33,36)
InChIKeyAMELXWXATWBJPN-UHFFFAOYSA-N
XLogP5.38
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea (CID 155313259) is 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea is CC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.
What is the InChIKey of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea?
The InChIKey is AMELXWXATWBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N6O3S/c1-14(2)19-10-17(26)11-20(16-7-8-30-21(9-16)25(27,28)29)23(19)31-24(36)33-39(37,38)22-12-18(13-34(5)6)35(32-22)15(3)4/h7-12,14-15H,13H2,1-6H3,(H2,31,33,36).
What are the key properties of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea?
1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea has a molecular weight of 570.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea is sourced from PubChem (CID 155313259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).