tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate

C22H28FN5O4 — CID 69450167

IUPACtert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)28-11-9-27(10-12-28)19-8-6-16(14-24-19)25-20(29)26-17-13-15(23)5-7-18(17)31-4/h5-8,13-14H,9-12H2,1-4H3,(H2,25,26,29)
InChIKeyIEHAZSGCVSCSIJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 69450167) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID69450167
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1ccc(F)cc1NC(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)28-11-9-27(10-12-28)19-8-6-16(14-24-19)25-20(29)26-17-13-15(23)5-7-18(17)31-4/h5-8,13-14H,9-12H2,1-4H3,(H2,25,26,29)
InChIKeyIEHAZSGCVSCSIJ-UHFFFAOYSA-N
XLogP3.93
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate (CID 69450167) is tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate is COc1ccc(F)cc1NC(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is IEHAZSGCVSCSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)28-11-9-27(10-12-28)19-8-6-16(14-24-19)25-20(29)26-17-13-15(23)5-7-18(17)31-4/h5-8,13-14H,9-12H2,1-4H3,(H2,25,26,29).
What are the key properties of tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 69450167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).