tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C21H27N5O3 — CID 138595556

IUPACtert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Nc1c(C(=O)OC(C)(C)C)cnc2[nH]ccc12
InChIInChI=1S/C21H27N5O3/c1-13-7-10-26(17(27)5-8-22)12-16(13)25-18-14-6-9-23-19(14)24-11-15(18)20(28)29-21(2,3)4/h6,9,11,13,16H,5,7,10,12H2,1-4H3,(H2,23,24,25)/t13-,16+/m1/s1
InChIKeyPKIRDKNHMHZKHC-CJNGLKHVSA-N
MW397.48 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595556) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595556
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Nc1c(C(=O)OC(C)(C)C)cnc2[nH]ccc12
InChIInChI=1S/C21H27N5O3/c1-13-7-10-26(17(27)5-8-22)12-16(13)25-18-14-6-9-23-19(14)24-11-15(18)20(28)29-21(2,3)4/h6,9,11,13,16H,5,7,10,12H2,1-4H3,(H2,23,24,25)/t13-,16+/m1/s1
InChIKeyPKIRDKNHMHZKHC-CJNGLKHVSA-N
XLogP3.08
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595556) is tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Nc1c(C(=O)OC(C)(C)C)cnc2[nH]ccc12.
What is the InChIKey of tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is PKIRDKNHMHZKHC-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-7-10-26(17(27)5-8-22)12-16(13)25-18-14-6-9-23-19(14)24-11-15(18)20(28)29-21(2,3)4/h6,9,11,13,16H,5,7,10,12H2,1-4H3,(H2,23,24,25)/t13-,16+/m1/s1.
What are the key properties of tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).