4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide

C21H28F3N5O4S — CID 139451744

IUPAC4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide
SMILESC[C@H](O)c1cc(NC(=O)N2CCC([C@@](C)(F)S(=O)(=O)c3cn[nH]c3CCC(F)F)CC2)ccn1
InChIInChI=1S/C21H28F3N5O4S/c1-13(30)17-11-15(5-8-25-17)27-20(31)29-9-6-14(7-10-29)21(2,24)34(32,33)18-12-26-28-16(18)3-4-19(22)23/h5,8,11-14,19,30H,3-4,6-7,9-10H2,1-2H3,(H,26,28)(H,25,27,31)/t13-,21-/m0/s1
InChIKeyCRBASRJFXVLTDB-ZSEKCTLFSA-N
MW503.55 g/mol
LogP3.46
Rot. Bonds8

About 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide

4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 139451744) has the molecular formula C21H28F3N5O4S and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide
PubChem CID139451744
Molecular FormulaC21H28F3N5O4S
Molecular Weight503.55 g/mol
Exact Mass503.18
IUPAC Name4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide
SMILESC[C@H](O)c1cc(NC(=O)N2CCC([C@@](C)(F)S(=O)(=O)c3cn[nH]c3CCC(F)F)CC2)ccn1
InChIInChI=1S/C21H28F3N5O4S/c1-13(30)17-11-15(5-8-25-17)27-20(31)29-9-6-14(7-10-29)21(2,24)34(32,33)18-12-26-28-16(18)3-4-19(22)23/h5,8,11-14,19,30H,3-4,6-7,9-10H2,1-2H3,(H,26,28)(H,25,27,31)/t13-,21-/m0/s1
InChIKeyCRBASRJFXVLTDB-ZSEKCTLFSA-N
XLogP3.46
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 122484400
4-[(1R)-1-fluoro-1-[[6-(1-fluoroethoxy)-3-pyridinyl]sulfonyl]ethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 134368534
N-(6-cyano-3-pyridinyl)-4-[1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxamide
CID 122484415
4-[1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]-N-(6-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430677
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-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
N-(2-fluoro-4-pyridinyl)-4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxamide
CID 155259020
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanyl-1-fluoroethyl]-N-(2-fluoro-4-pyridinyl)piperidine-1-carboxamide
CID 145127418
4-[1-fluoro-1-[4-(trifluoromethyl)phenyl]sulfinylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127367
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-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide (CID 139451744) is 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide is C[C@H](O)c1cc(NC(=O)N2CCC([C@@](C)(F)S(=O)(=O)c3cn[nH]c3CCC(F)F)CC2)ccn1.
What is the InChIKey of 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide?
The InChIKey is CRBASRJFXVLTDB-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H28F3N5O4S/c1-13(30)17-11-15(5-8-25-17)27-20(31)29-9-6-14(7-10-29)21(2,24)34(32,33)18-12-26-28-16(18)3-4-19(22)23/h5,8,11-14,19,30H,3-4,6-7,9-10H2,1-2H3,(H,26,28)(H,25,27,31)/t13-,21-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide?
4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 139451744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).