3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide

C17H27FN6O5S — CID 134581095

IUPAC3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)CCNC(=O)Cn1nc(C)c(F)c1C(=O)NNS(=O)(=O)C1CCCCC1
InChIInChI=1S/C17H27FN6O5S/c1-11-15(18)16(24(22-11)10-14(26)20-9-8-13(25)19-2)17(27)21-23-30(28,29)12-6-4-3-5-7-12/h12,23H,3-10H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)
InChIKeyNTLZBGBKXZHZEI-UHFFFAOYSA-N
MW446.51 g/mol
LogP-0.52
Rot. Bonds9

About 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide

3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide (PubChem CID 134581095) has the molecular formula C17H27FN6O5S and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide
PubChem CID134581095
Molecular FormulaC17H27FN6O5S
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)CCNC(=O)Cn1nc(C)c(F)c1C(=O)NNS(=O)(=O)C1CCCCC1
InChIInChI=1S/C17H27FN6O5S/c1-11-15(18)16(24(22-11)10-14(26)20-9-8-13(25)19-2)17(27)21-23-30(28,29)12-6-4-3-5-7-12/h12,23H,3-10H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)
InChIKeyNTLZBGBKXZHZEI-UHFFFAOYSA-N
XLogP-0.52
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide?
The IUPAC name of 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide (CID 134581095) is 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide is CNC(=O)CCNC(=O)Cn1nc(C)c(F)c1C(=O)NNS(=O)(=O)C1CCCCC1.
What is the InChIKey of 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide?
The InChIKey is NTLZBGBKXZHZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN6O5S/c1-11-15(18)16(24(22-11)10-14(26)20-9-8-13(25)19-2)17(27)21-23-30(28,29)12-6-4-3-5-7-12/h12,23H,3-10H2,1-2H3,(H,19,25)(H,20,26)(H,21,27).
What are the key properties of 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide?
3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide has a molecular weight of 446.51 g/mol, XLogP of -0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(cyclohexylsulfonylamino)carbamoyl]-4-fluoro-3-methylpyrazol-1-yl]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 134581095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).