4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C16H18N6O2 — CID 67277273

IUPAC4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#CCC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIInChI=1S/C16H18N6O2/c17-5-1-13(23)22-7-3-10(4-8-22)21-14-11-2-6-19-16(11)20-9-12(14)15(18)24/h2,6,9-10H,1,3-4,7-8H2,(H2,18,24)(H2,19,20,21)
InChIKeyVJNOBOCHRMUKAC-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.98
Rot. Bonds4

About 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 67277273) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID67277273
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#CCC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIInChI=1S/C16H18N6O2/c17-5-1-13(23)22-7-3-10(4-8-22)21-14-11-2-6-19-16(11)20-9-12(14)15(18)24/h2,6,9-10H,1,3-4,7-8H2,(H2,18,24)(H2,19,20,21)
InChIKeyVJNOBOCHRMUKAC-UHFFFAOYSA-N
XLogP0.98
TPSA127.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 67277273) is 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is N#CCC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is VJNOBOCHRMUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c17-5-1-13(23)22-7-3-10(4-8-22)21-14-11-2-6-19-16(11)20-9-12(14)15(18)24/h2,6,9-10H,1,3-4,7-8H2,(H2,18,24)(H2,19,20,21).
What are the key properties of 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 67277273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).