1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea

C23H35FN6O3S2 — CID 155389383

IUPAC1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C3CC3)c2F)C2CCCN(C)C2)c(C(C)C)s1
InChIInChI=1S/C23H35FN6O3S2/c1-14(2)20-11-18(21(34-20)15(3)4)26-23(31)27-35(32,33)30(17-7-6-10-28(5)13-17)19-12-25-29(22(19)24)16-8-9-16/h11-12,14-17H,6-10,13H2,1-5H3,(H2,26,27,31)
InChIKeyOMLYLXKJEBEJJP-UHFFFAOYSA-N
MW526.70 g/mol
LogP4.63
Rot. Bonds8

About 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea

1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea (PubChem CID 155389383) has the molecular formula C23H35FN6O3S2 and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea.

Molecular Properties

Compound Name1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
PubChem CID155389383
Molecular FormulaC23H35FN6O3S2
Molecular Weight526.70 g/mol
Exact Mass526.22
IUPAC Name1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
SMILESCC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C3CC3)c2F)C2CCCN(C)C2)c(C(C)C)s1
InChIInChI=1S/C23H35FN6O3S2/c1-14(2)20-11-18(21(34-20)15(3)4)26-23(31)27-35(32,33)30(17-7-6-10-28(5)13-17)19-12-25-29(22(19)24)16-8-9-16/h11-12,14-17H,6-10,13H2,1-5H3,(H2,26,27,31)
InChIKeyOMLYLXKJEBEJJP-UHFFFAOYSA-N
XLogP4.63
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The IUPAC name of 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea (CID 155389383) is 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea.
What is the SMILES notation for 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The canonical SMILES for 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea is CC(C)c1cc(NC(=O)NS(=O)(=O)N(c2cnn(C3CC3)c2F)C2CCCN(C)C2)c(C(C)C)s1.
What is the InChIKey of 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
The InChIKey is OMLYLXKJEBEJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN6O3S2/c1-14(2)20-11-18(21(34-20)15(3)4)26-23(31)27-35(32,33)30(17-7-6-10-28(5)13-17)19-12-25-29(22(19)24)16-8-9-16/h11-12,14-17H,6-10,13H2,1-5H3,(H2,26,27,31).
What are the key properties of 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea?
1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea has a molecular weight of 526.70 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropyl-5-fluoropyrazol-4-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea is sourced from PubChem (CID 155389383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).