2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

C22H21Cl2F2N5O3S — CID 59164256

IUPAC2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3cc(F)c(Cl)cc3Cl)(c3ncccc3F)CC2)cn1
InChIInChI=1S/C22H21Cl2F2N5O3S/c1-30-12-14(11-29-30)35(33,34)31-7-4-22(5-8-31,20-18(25)3-2-6-27-20)13-28-21(32)15-9-19(26)17(24)10-16(15)23/h2-3,6,9-12H,4-5,7-8,13H2,1H3,(H,28,32)
InChIKeyDJHXVNNWFQYYTB-UHFFFAOYSA-N
MW544.41 g/mol
LogP3.55
Rot. Bonds6

About 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 59164256) has the molecular formula C22H21Cl2F2N5O3S and a molecular weight of 544.41 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID59164256
Molecular FormulaC22H21Cl2F2N5O3S
Molecular Weight544.41 g/mol
Exact Mass543.07
IUPAC Name2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3cc(F)c(Cl)cc3Cl)(c3ncccc3F)CC2)cn1
InChIInChI=1S/C22H21Cl2F2N5O3S/c1-30-12-14(11-29-30)35(33,34)31-7-4-22(5-8-31,20-18(25)3-2-6-27-20)13-28-21(32)15-9-19(26)17(24)10-16(15)23/h2-3,6,9-12H,4-5,7-8,13H2,1H3,(H,28,32)
InChIKeyDJHXVNNWFQYYTB-UHFFFAOYSA-N
XLogP3.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 59164256) is 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3cc(F)c(Cl)cc3Cl)(c3ncccc3F)CC2)cn1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is DJHXVNNWFQYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5O3S/c1-30-12-14(11-29-30)35(33,34)31-7-4-22(5-8-31,20-18(25)3-2-6-27-20)13-28-21(32)15-9-19(26)17(24)10-16(15)23/h2-3,6,9-12H,4-5,7-8,13H2,1H3,(H,28,32).
What are the key properties of 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 544.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 59164256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).