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

C21H25ClN6O2 — CID 86707103

IUPACtert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(-n3ncc4cnc(Cl)cc43)n2)C1
InChIInChI=1S/C21H25ClN6O2/c1-21(2,3)30-20(29)25-15-6-5-9-27(13-15)18-7-4-8-19(26-18)28-16-10-17(22)23-11-14(16)12-24-28/h4,7-8,10-12,15H,5-6,9,13H2,1-3H3,(H,25,29)/t15-/m0/s1
InChIKeyOCKXMSLOFGJAKB-HNNXBMFYSA-N
MW428.92 g/mol
LogP3.96
Rot. Bonds3

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

tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86707103) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86707103
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Nametert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(-n3ncc4cnc(Cl)cc43)n2)C1
InChIInChI=1S/C21H25ClN6O2/c1-21(2,3)30-20(29)25-15-6-5-9-27(13-15)18-7-4-8-19(26-18)28-16-10-17(22)23-11-14(16)12-24-28/h4,7-8,10-12,15H,5-6,9,13H2,1-3H3,(H,25,29)/t15-/m0/s1
InChIKeyOCKXMSLOFGJAKB-HNNXBMFYSA-N
XLogP3.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.96
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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Related Compounds

tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 86707042
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[1-[3-methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
CID 123214305
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate (CID 86707103) is tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(-n3ncc4cnc(Cl)cc43)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is OCKXMSLOFGJAKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-21(2,3)30-20(29)25-15-6-5-9-27(13-15)18-7-4-8-19(26-18)28-16-10-17(22)23-11-14(16)12-24-28/h4,7-8,10-12,15H,5-6,9,13H2,1-3H3,(H,25,29)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 428.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86707103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).