2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

C22H21ClF3N5O3S — CID 59164301

IUPAC2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3c(F)ccc(F)c3Cl)(c3ncccc3F)CC2)cn1
InChIInChI=1S/C22H21ClF3N5O3S/c1-30-12-14(11-29-30)35(33,34)31-9-6-22(7-10-31,20-17(26)3-2-8-27-20)13-28-21(32)18-15(24)4-5-16(25)19(18)23/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,28,32)
InChIKeyANHJJBAVDGOSMY-UHFFFAOYSA-N
MW527.96 g/mol
LogP3.04
Rot. Bonds6

About 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide

2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 59164301) has the molecular formula C22H21ClF3N5O3S and a molecular weight of 527.96 g/mol. Its IUPAC name is 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID59164301
Molecular FormulaC22H21ClF3N5O3S
Molecular Weight527.96 g/mol
Exact Mass527.10
IUPAC Name2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3c(F)ccc(F)c3Cl)(c3ncccc3F)CC2)cn1
InChIInChI=1S/C22H21ClF3N5O3S/c1-30-12-14(11-29-30)35(33,34)31-9-6-22(7-10-31,20-17(26)3-2-8-27-20)13-28-21(32)18-15(24)4-5-16(25)19(18)23/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,28,32)
InChIKeyANHJJBAVDGOSMY-UHFFFAOYSA-N
XLogP3.04
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.96
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-3,6-difluoro-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-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 59164301) is 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3c(F)ccc(F)c3Cl)(c3ncccc3F)CC2)cn1.
What is the InChIKey of 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is ANHJJBAVDGOSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3S/c1-30-12-14(11-29-30)35(33,34)31-9-6-22(7-10-31,20-17(26)3-2-8-27-20)13-28-21(32)18-15(24)4-5-16(25)19(18)23/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,28,32).
What are the key properties of 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 527.96 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-difluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 59164301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).