4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide

C17H18F5N5OS — CID 147407536

IUPAC4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
SMILESCn1cc(SC(F)(F)C2CCN(C(=O)Nc3ccc(F)nc3)CC2)c(C(F)F)n1
InChIInChI=1S/C17H18F5N5OS/c1-26-9-12(14(25-26)15(19)20)29-17(21,22)10-4-6-27(7-5-10)16(28)24-11-2-3-13(18)23-8-11/h2-3,8-10,15H,4-7H2,1H3,(H,24,28)
InChIKeyDPYNUTNJNGXBKG-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.52
Rot. Bonds5

About 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide

4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 147407536) has the molecular formula C17H18F5N5OS and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
PubChem CID147407536
Molecular FormulaC17H18F5N5OS
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
SMILESCn1cc(SC(F)(F)C2CCN(C(=O)Nc3ccc(F)nc3)CC2)c(C(F)F)n1
InChIInChI=1S/C17H18F5N5OS/c1-26-9-12(14(25-26)15(19)20)29-17(21,22)10-4-6-27(7-5-10)16(28)24-11-2-3-13(18)23-8-11/h2-3,8-10,15H,4-7H2,1H3,(H,24,28)
InChIKeyDPYNUTNJNGXBKG-UHFFFAOYSA-N
XLogP4.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide (CID 147407536) is 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide is Cn1cc(SC(F)(F)C2CCN(C(=O)Nc3ccc(F)nc3)CC2)c(C(F)F)n1.
What is the InChIKey of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is DPYNUTNJNGXBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N5OS/c1-26-9-12(14(25-26)15(19)20)29-17(21,22)10-4-6-27(7-5-10)16(28)24-11-2-3-13(18)23-8-11/h2-3,8-10,15H,4-7H2,1H3,(H,24,28).
What are the key properties of 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide?
4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 435.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-difluoromethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 147407536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).