4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C19H18N6O2 — CID 59291921

IUPAC4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2CCC(Nc3c(C(=O)O)cnc4[nH]ccc34)CC2)nc1
InChIInChI=1S/C19H18N6O2/c1-20-13-2-3-16(22-10-13)25-8-5-12(6-9-25)24-17-14-4-7-21-18(14)23-11-15(17)19(26)27/h2-4,7,10-12H,5-6,8-9H2,(H,26,27)(H2,21,23,24)
InChIKeyDISDUXCXWHQCJO-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.29
Rot. Bonds4

About 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 59291921) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID59291921
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2CCC(Nc3c(C(=O)O)cnc4[nH]ccc34)CC2)nc1
InChIInChI=1S/C19H18N6O2/c1-20-13-2-3-16(22-10-13)25-8-5-12(6-9-25)24-17-14-4-7-21-18(14)23-11-15(17)19(26)27/h2-4,7,10-12H,5-6,8-9H2,(H,26,27)(H2,21,23,24)
InChIKeyDISDUXCXWHQCJO-UHFFFAOYSA-N
XLogP3.29
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 59291921) is 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is [C-]#[N+]c1ccc(N2CCC(Nc3c(C(=O)O)cnc4[nH]ccc34)CC2)nc1.
What is the InChIKey of 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is DISDUXCXWHQCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-20-13-2-3-16(22-10-13)25-8-5-12(6-9-25)24-17-14-4-7-21-18(14)23-11-15(17)19(26)27/h2-4,7,10-12H,5-6,8-9H2,(H,26,27)(H2,21,23,24).
What are the key properties of 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 59291921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).