4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid

C29H31FN6O2 — CID 129033852

IUPAC4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1NC1=CCC(C)C=C1)C1CC(F)C1
InChIInChI=1S/C29H31FN6O2/c1-17-2-5-22(6-3-17)34-28-26(27(32)20-12-21(30)13-20)23(14-24(35-28)29(37)38)19-4-7-25(33-16-19)36-10-8-18(15-31)9-11-36/h2,4-7,14,16-18,20-21,32H,3,8-13H2,1H3,(H,34,35)(H,37,38)/b32-27+
InChIKeyWDESYIVRGJNWCT-QVAGMWBUSA-N
MW514.61 g/mol
LogP5.59
Rot. Bonds7

About 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid (PubChem CID 129033852) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid
PubChem CID129033852
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1NC1=CCC(C)C=C1)C1CC(F)C1
InChIInChI=1S/C29H31FN6O2/c1-17-2-5-22(6-3-17)34-28-26(27(32)20-12-21(30)13-20)23(14-24(35-28)29(37)38)19-4-7-25(33-16-19)36-10-8-18(15-31)9-11-36/h2,4-7,14,16-18,20-21,32H,3,8-13H2,1H3,(H,34,35)(H,37,38)/b32-27+
InChIKeyWDESYIVRGJNWCT-QVAGMWBUSA-N
XLogP5.59
TPSA125.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid (CID 129033852) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1NC1=CCC(C)C=C1)C1CC(F)C1.
What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid?
The InChIKey is WDESYIVRGJNWCT-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-17-2-5-22(6-3-17)34-28-26(27(32)20-12-21(30)13-20)23(14-24(35-28)29(37)38)19-4-7-25(33-16-19)36-10-8-18(15-31)9-11-36/h2,4-7,14,16-18,20-21,32H,3,8-13H2,1H3,(H,34,35)(H,37,38)/b32-27+.
What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid?
4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid has a molecular weight of 514.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-fluorocyclobutanecarboximidoyl)-6-[(4-methylcyclohexa-1,5-dien-1-yl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 129033852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).