tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate

C21H27FN4O2 — CID 144646161

IUPACtert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCNc1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1F
InChIInChI=1S/C21H27FN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-8-6-16(14-24-19)15-5-7-18(23-4)17(22)13-15/h5-8,13-14,23H,9-12H2,1-4H3
InChIKeyPFFZVRSZWBFDAC-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 144646161) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID144646161
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Nametert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCNc1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1F
InChIInChI=1S/C21H27FN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-8-6-16(14-24-19)15-5-7-18(23-4)17(22)13-15/h5-8,13-14,23H,9-12H2,1-4H3
InChIKeyPFFZVRSZWBFDAC-UHFFFAOYSA-N
XLogP3.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 158594576
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 144859144
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 144646161) is tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate is CNc1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1F.
What is the InChIKey of tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PFFZVRSZWBFDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-8-6-16(14-24-19)15-5-7-18(23-4)17(22)13-15/h5-8,13-14,23H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 144646161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).