methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H22N4O2 — CID 138624692

IUPACmethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1
InChIInChI=1S/C18H22N4O2/c1-24-18(23)15-11-21-17-14(7-9-20-17)16(15)22-13-6-2-4-12(10-13)5-3-8-19/h7,9,11-13H,2-6,10H2,1H3,(H2,20,21,22)/t12-,13+/m1/s1
InChIKeyXLQZINLFOCBYGH-OLZOCXBDSA-N
MW326.40 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624692) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624692
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1
InChIInChI=1S/C18H22N4O2/c1-24-18(23)15-11-21-17-14(7-9-20-17)16(15)22-13-6-2-4-12(10-13)5-3-8-19/h7,9,11-13H,2-6,10H2,1H3,(H2,20,21,22)/t12-,13+/m1/s1
InChIKeyXLQZINLFOCBYGH-OLZOCXBDSA-N
XLogP3.62
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624692) is methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1.
What is the InChIKey of methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is XLQZINLFOCBYGH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-18(23)15-11-21-17-14(7-9-20-17)16(15)22-13-6-2-4-12(10-13)5-3-8-19/h7,9,11-13H,2-6,10H2,1H3,(H2,20,21,22)/t12-,13+/m1/s1.
What are the key properties of methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S,3R)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).