4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide

C18H21F4N5OS — CID 145127418

IUPAC4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide
SMILESCn1cc(S[C@@](C)(F)C2CCN(C(=O)Nc3ccnc(F)c3)CC2)c(C(F)F)n1
InChIInChI=1S/C18H21F4N5OS/c1-18(22,29-13-10-26(2)25-15(13)16(20)21)11-4-7-27(8-5-11)17(28)24-12-3-6-23-14(19)9-12/h3,6,9-11,16H,4-5,7-8H2,1-2H3,(H,23,24,28)/t18-/m1/s1
InChIKeyXELXGZXCBRHBTQ-GOSISDBHSA-N
MW431.46 g/mol
LogP4.61
Rot. Bonds5

About 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide

4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide (PubChem CID 145127418) has the molecular formula C18H21F4N5OS and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide
PubChem CID145127418
Molecular FormulaC18H21F4N5OS
Molecular Weight431.46 g/mol
Exact Mass431.14
IUPAC Name4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide
SMILESCn1cc(S[C@@](C)(F)C2CCN(C(=O)Nc3ccnc(F)c3)CC2)c(C(F)F)n1
InChIInChI=1S/C18H21F4N5OS/c1-18(22,29-13-10-26(2)25-15(13)16(20)21)11-4-7-27(8-5-11)17(28)24-12-3-6-23-14(19)9-12/h3,6,9-11,16H,4-5,7-8H2,1-2H3,(H,23,24,28)/t18-/m1/s1
InChIKeyXELXGZXCBRHBTQ-GOSISDBHSA-N
XLogP4.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.61
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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Related Compounds

N-(6-cyano-3-pyridinyl)-4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]piperidine-1-carboxamide
CID 145127521
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 122424426
N-(6-cyano-3-pyridinyl)-4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxamide
CID 122484415
N-(2-fluoro-4-pyridinyl)-4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxamide
CID 155259020
4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 122484400
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 171854816
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-(1H-imidazol-5-yl)piperidine-1-carboxamide
CID 167786912
1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
CID 122430361
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430677
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
4-[2-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonylpropan-2-yl]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
CID 122430388

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide (CID 145127418) is 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide is Cn1cc(S[C@@](C)(F)C2CCN(C(=O)Nc3ccnc(F)c3)CC2)c(C(F)F)n1.
What is the InChIKey of 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide?
The InChIKey is XELXGZXCBRHBTQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21F4N5OS/c1-18(22,29-13-10-26(2)25-15(13)16(20)21)11-4-7-27(8-5-11)17(28)24-12-3-6-23-14(19)9-12/h3,6,9-11,16H,4-5,7-8H2,1-2H3,(H,23,24,28)/t18-/m1/s1.
What are the key properties of 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide?
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 145127418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).