tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate

C22H32FN5O2 — CID 166058249

IUPACtert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate
SMILESCc1cccc(F)c1N1CCC(N(Cc2cn(C)nc2N)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32FN5O2/c1-15-7-6-8-18(23)19(15)27-11-9-17(10-12-27)28(21(29)30-22(2,3)4)14-16-13-26(5)25-20(16)24/h6-8,13,17H,9-12,14H2,1-5H3,(H2,24,25)
InChIKeyQGEISLHKSFBOPI-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate

tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate (PubChem CID 166058249) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate
PubChem CID166058249
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC Nametert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate
SMILESCc1cccc(F)c1N1CCC(N(Cc2cn(C)nc2N)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32FN5O2/c1-15-7-6-8-18(23)19(15)27-11-9-17(10-12-27)28(21(29)30-22(2,3)4)14-16-13-26(5)25-20(16)24/h6-8,13,17H,9-12,14H2,1-5H3,(H2,24,25)
InChIKeyQGEISLHKSFBOPI-UHFFFAOYSA-N
XLogP3.86
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620140
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815520
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620322
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate (CID 166058249) is tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate is Cc1cccc(F)c1N1CCC(N(Cc2cn(C)nc2N)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate?
The InChIKey is QGEISLHKSFBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2/c1-15-7-6-8-18(23)19(15)27-11-9-17(10-12-27)28(21(29)30-22(2,3)4)14-16-13-26(5)25-20(16)24/h6-8,13,17H,9-12,14H2,1-5H3,(H2,24,25).
What are the key properties of tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate?
tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate has a molecular weight of 417.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-1-methylpyrazol-4-yl)methyl]-N-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 166058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).