tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate

C23H30N8O4 — CID 146393292

IUPACtert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate
SMILESCOc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H30N8O4/c1-23(2,3)35-22(33)30-11-7-8-15(12-30)31-14-24-27-19(31)17-9-6-10-18(25-17)26-20(32)16-13-29(4)28-21(16)34-5/h6,9-10,13-15H,7-8,11-12H2,1-5H3,(H,25,26,32)
InChIKeyFRRSVKGIMMZJIF-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate

tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate (PubChem CID 146393292) has the molecular formula C23H30N8O4 and a molecular weight of 482.55 g/mol. Its IUPAC name is tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate
PubChem CID146393292
Molecular FormulaC23H30N8O4
Molecular Weight482.55 g/mol
Exact Mass482.24
IUPAC Nametert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate
SMILESCOc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H30N8O4/c1-23(2,3)35-22(33)30-11-7-8-15(12-30)31-14-24-27-19(31)17-9-6-10-18(25-17)26-20(32)16-13-29(4)28-21(16)34-5/h6,9-10,13-15H,7-8,11-12H2,1-5H3,(H,25,26,32)
InChIKeyFRRSVKGIMMZJIF-UHFFFAOYSA-N
XLogP2.91
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate (CID 146393292) is tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate is COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is FRRSVKGIMMZJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O4/c1-23(2,3)35-22(33)30-11-7-8-15(12-30)31-14-24-27-19(31)17-9-6-10-18(25-17)26-20(32)16-13-29(4)28-21(16)34-5/h6,9-10,13-15H,7-8,11-12H2,1-5H3,(H,25,26,32).
What are the key properties of tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 482.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146393292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).