tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate

C19H23F3N4O2 — CID 168743235

IUPACtert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(-n2cc(F)cn2)ccnc1C1CCC(F)(F)CC1
InChIInChI=1S/C19H23F3N4O2/c1-18(2,3)28-17(27)25-16-14(26-11-13(20)10-24-26)6-9-23-15(16)12-4-7-19(21,22)8-5-12/h6,9-12H,4-5,7-8H2,1-3H3,(H,25,27)
InChIKeyBIJJSAVTNMKZTJ-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.05
Rot. Bonds3

About tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate

tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate (PubChem CID 168743235) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate
PubChem CID168743235
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Nametert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(-n2cc(F)cn2)ccnc1C1CCC(F)(F)CC1
InChIInChI=1S/C19H23F3N4O2/c1-18(2,3)28-17(27)25-16-14(26-11-13(20)10-24-26)6-9-23-15(16)12-4-7-19(21,22)8-5-12/h6,9-12H,4-5,7-8H2,1-3H3,(H,25,27)
InChIKeyBIJJSAVTNMKZTJ-UHFFFAOYSA-N
XLogP5.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 176759464
tert-butyl N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamate
CID 146398960
tert-butyl N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]carbamate
CID 171835902
tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
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tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate
CID 170757546
tert-butyl N-[5-[(4,4-dimethylcyclohexyl)amino]-2-pyridinyl]carbamate
CID 107243151
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 N-[4-amino-2-(trifluoromethyl)-3-pyridinyl]carbamate
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tert-butyl N-[4-(4-bromopyrazol-1-yl)-2-pyridinyl]carbamate
CID 156773284
tert-butyl N-[2-(3,3-difluorocyclobutanecarbonyl)-6-methylthieno[2,3-b]pyridin-3-yl]carbamate
CID 172582441
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate (CID 168743235) is tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1c(-n2cc(F)cn2)ccnc1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate?
The InChIKey is BIJJSAVTNMKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-18(2,3)28-17(27)25-16-14(26-11-13(20)10-24-26)6-9-23-15(16)12-4-7-19(21,22)8-5-12/h6,9-12H,4-5,7-8H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate?
tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate has a molecular weight of 396.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 168743235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).