ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate

C23H34N4O2 — CID 58097112

IUPACethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Nc3cc(C)nn3C(C)(C)C)n2)CCCCC1
InChIInChI=1S/C23H34N4O2/c1-6-29-21(28)23(13-8-7-9-14-23)16-18-11-10-12-19(24-18)25-20-15-17(2)26-27(20)22(3,4)5/h10-12,15H,6-9,13-14,16H2,1-5H3,(H,24,25)
InChIKeyNUNQJWZOCDBYNS-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.14
Rot. Bonds6

About ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate

ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate (PubChem CID 58097112) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate
PubChem CID58097112
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Nameethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Nc3cc(C)nn3C(C)(C)C)n2)CCCCC1
InChIInChI=1S/C23H34N4O2/c1-6-29-21(28)23(13-8-7-9-14-23)16-18-11-10-12-19(24-18)25-20-15-17(2)26-27(20)22(3,4)5/h10-12,15H,6-9,13-14,16H2,1-5H3,(H,24,25)
InChIKeyNUNQJWZOCDBYNS-UHFFFAOYSA-N
XLogP5.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate (CID 58097112) is ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1(Cc2cccc(Nc3cc(C)nn3C(C)(C)C)n2)CCCCC1.
What is the InChIKey of ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?
The InChIKey is NUNQJWZOCDBYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-6-29-21(28)23(13-8-7-9-14-23)16-18-11-10-12-19(24-18)25-20-15-17(2)26-27(20)22(3,4)5/h10-12,15H,6-9,13-14,16H2,1-5H3,(H,24,25).
What are the key properties of ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?
ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58097112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).