tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate

C20H27FN4O2S — CID 175149518

IUPACtert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
SMILESCC(SC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C20H27FN4O2S/c1-14(15-5-6-18(22-11-15)25-13-16(21)12-23-25)28-17-7-9-24(10-8-17)19(26)27-20(2,3)4/h5-6,11-14,17H,7-10H2,1-4H3
InChIKeyVBSGHCZWHUIIMQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate

tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate (PubChem CID 175149518) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
PubChem CID175149518
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Nametert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
SMILESCC(SC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=1S/C20H27FN4O2S/c1-14(15-5-6-18(22-11-15)25-13-16(21)12-23-25)28-17-7-9-24(10-8-17)19(26)27-20(2,3)4/h5-6,11-14,17H,7-10H2,1-4H3
InChIKeyVBSGHCZWHUIIMQ-UHFFFAOYSA-N
XLogP4.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 146635746
tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 176759464
tert-butyl 1-butyl-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 146635527
tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 146635624
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
tert-butyl (2R)-2-[[3-cyano-4-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxymethyl]morpholine-4-carboxylate
CID 168756628
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]formamide
CID 142278872
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate (CID 175149518) is tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate is CC(SC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-n2cc(F)cn2)nc1.
What is the InChIKey of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate?
The InChIKey is VBSGHCZWHUIIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-14(15-5-6-18(22-11-15)25-13-16(21)12-23-25)28-17-7-9-24(10-8-17)19(26)27-20(2,3)4/h5-6,11-14,17H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 175149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).