tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H28ClN5O3 — CID 67520782

IUPACtert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4oc5ccccc5c4Cl)c3)cn2)CC1
InChIInChI=1S/C26H28ClN5O3/c1-26(2,3)35-25(33)31-10-8-18(9-11-31)32-15-17(14-30-32)16-12-20(24(28)29-13-16)23-22(27)19-6-4-5-7-21(19)34-23/h4-7,12-15,18H,8-11H2,1-3H3,(H2,28,29)
InChIKeySSDCFBRMYFZDDM-UHFFFAOYSA-N
MW494.00 g/mol
LogP6.17
Rot. Bonds3

About tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67520782) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67520782
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Nametert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4oc5ccccc5c4Cl)c3)cn2)CC1
InChIInChI=1S/C26H28ClN5O3/c1-26(2,3)35-25(33)31-10-8-18(9-11-31)32-15-17(14-30-32)16-12-20(24(28)29-13-16)23-22(27)19-6-4-5-7-21(19)34-23/h4-7,12-15,18H,8-11H2,1-3H3,(H2,28,29)
InChIKeySSDCFBRMYFZDDM-UHFFFAOYSA-N
XLogP6.17
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 154628056
tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67520796
tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118110212
tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118110197
tert-butyl 4-[4-[6-amino-5-[(2-methoxyphenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524549
3-(3-methyl-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
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tert-butyl 4-[4-(7-amino-2-chloro-3-methylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66759891
tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53487960
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67521285
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67520782) is tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4oc5ccccc5c4Cl)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SSDCFBRMYFZDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-26(2,3)35-25(33)31-10-8-18(9-11-31)32-15-17(14-30-32)16-12-20(24(28)29-13-16)23-22(27)19-6-4-5-7-21(19)34-23/h4-7,12-15,18H,8-11H2,1-3H3,(H2,28,29).
What are the key properties of tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 494.00 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67520782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).