tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate

C22H27ClN6O2 — CID 90030048

IUPACtert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate
SMILESCC1CCCC(NC(=O)OC(C)(C)C)N1c1cccc(-n2ncc3cnc(Cl)cc32)n1
InChIInChI=1S/C22H27ClN6O2/c1-14-7-5-8-19(27-21(30)31-22(2,3)4)28(14)18-9-6-10-20(26-18)29-16-11-17(23)24-12-15(16)13-25-29/h6,9-14,19H,5,7-8H2,1-4H3,(H,27,30)
InChIKeyYSHVWEMTGGYNPJ-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate

tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate (PubChem CID 90030048) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate
PubChem CID90030048
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Nametert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate
SMILESCC1CCCC(NC(=O)OC(C)(C)C)N1c1cccc(-n2ncc3cnc(Cl)cc32)n1
InChIInChI=1S/C22H27ClN6O2/c1-14-7-5-8-19(27-21(30)31-22(2,3)4)28(14)18-9-6-10-20(26-18)29-16-11-17(23)24-12-15(16)13-25-29/h6,9-14,19H,5,7-8H2,1-4H3,(H,27,30)
InChIKeyYSHVWEMTGGYNPJ-UHFFFAOYSA-N
XLogP4.70
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate (CID 90030048) is tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate is CC1CCCC(NC(=O)OC(C)(C)C)N1c1cccc(-n2ncc3cnc(Cl)cc32)n1.
What is the InChIKey of tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate?
The InChIKey is YSHVWEMTGGYNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-14-7-5-8-19(27-21(30)31-22(2,3)4)28(14)18-9-6-10-20(26-18)29-16-11-17(23)24-12-15(16)13-25-29/h6,9-14,19H,5,7-8H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate?
tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate has a molecular weight of 442.95 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]-6-methylpiperidin-2-yl]carbamate is sourced from PubChem (CID 90030048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).