tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate

C27H28ClFN4O5 — CID 146251789

IUPACtert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C27H28ClFN4O5/c1-27(2,3)38-26(35)33-9-7-32(8-10-33)23-6-5-21(16-30-23)37-24-14-18(25(34)36-4)13-22(31-24)17-11-19(28)15-20(29)12-17/h5-6,11-16H,7-10H2,1-4H3
InChIKeyBCWDXXYMRHAIFR-UHFFFAOYSA-N
MW543.00 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 146251789) has the molecular formula C27H28ClFN4O5 and a molecular weight of 543.00 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID146251789
Molecular FormulaC27H28ClFN4O5
Molecular Weight543.00 g/mol
Exact Mass542.17
IUPAC Nametert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C27H28ClFN4O5/c1-27(2,3)38-26(35)33-9-7-32(8-10-33)23-6-5-21(16-30-23)37-24-14-18(25(34)36-4)13-22(31-24)17-11-19(28)15-20(29)12-17/h5-6,11-16H,7-10H2,1-4H3
InChIKeyBCWDXXYMRHAIFR-UHFFFAOYSA-N
XLogP5.57
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241574
[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid
CID 146241740
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241980
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
methyl 2-chloro-6-[(6-piperidin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate
CID 167572425
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 146251774
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146241407
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146241529
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate (CID 146251789) is tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cc(Oc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(F)cc(Cl)c2)c1.
What is the InChIKey of tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BCWDXXYMRHAIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O5/c1-27(2,3)38-26(35)33-9-7-32(8-10-33)23-6-5-21(16-30-23)37-24-14-18(25(34)36-4)13-22(31-24)17-11-19(28)15-20(29)12-17/h5-6,11-16H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 543.00 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 146251789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).