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

C25H33FN6O4S — CID 151006978

IUPAC1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C(C)C)n2)ccn1
InChIInChI=1S/C25H33FN6O4S/c1-15(2)20-11-18(26)12-21(17-8-9-27-22(10-17)36-7)24(20)28-25(33)30-37(34,35)23-13-19(14-31(5)6)32(29-23)16(3)4/h8-13,15-16H,14H2,1-7H3,(H2,28,30,33)
InChIKeyLVHIKITXCZNIHP-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.37
Rot. Bonds9

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

1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (PubChem CID 151006978) has the molecular formula C25H33FN6O4S and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
PubChem CID151006978
Molecular FormulaC25H33FN6O4S
Molecular Weight532.64 g/mol
Exact Mass532.23
IUPAC Name1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C(C)C)n2)ccn1
InChIInChI=1S/C25H33FN6O4S/c1-15(2)20-11-18(26)12-21(17-8-9-27-22(10-17)36-7)24(20)28-25(33)30-37(34,35)23-13-19(14-31(5)6)32(29-23)16(3)4/h8-13,15-16H,14H2,1-7H3,(H2,28,30,33)
InChIKeyLVHIKITXCZNIHP-UHFFFAOYSA-N
XLogP4.37
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (CID 151006978) is 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C(C)C)n2)ccn1.
What is the InChIKey of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The InChIKey is LVHIKITXCZNIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O4S/c1-15(2)20-11-18(26)12-21(17-8-9-27-22(10-17)36-7)24(20)28-25(33)30-37(34,35)23-13-19(14-31(5)6)32(29-23)16(3)4/h8-13,15-16H,14H2,1-7H3,(H2,28,30,33).
What are the key properties of 1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea has a molecular weight of 532.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 151006978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).