(3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine

C28H32FN5O — CID 171544036

About (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine

(3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine (PubChem CID 171544036) has the molecular formula C28H32FN5O and a molecular weight of 473.60 g/mol. Its IUPAC name is (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine
• PubChem CID: 171544036
• Molecular Formula: C28H32FN5O
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.26
• IUPAC Name: (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine
• SMILES: CNc1ccc(N(C)C)cc1.O=CN1CCC[C@H](c2nc(-c3cccc(F)c3)c3ccccn23)C1
• InChI: InChI=1S/C19H18FN3O.C9H14N2/c20-16-7-3-5-14(11-16)18-17-8-1-2-10-23(17)19(21-18)15-6-4-9-22(12-15)13-24;1-10-8-4-6-9(7-5-8)11(2)3/h1-3,5,7-8,10-11,13,15H,4,6,9,12H2;4-7,10H,1-3H3/t15-;/m0./s1
• InChIKey: JPIHBEITOMUFCG-RSAXXLAASA-N
• XLogP: 5.27
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

The IUPAC name of (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine (CID 171544036) is (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine.

What is the SMILES notation for (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

The canonical SMILES for (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine is CNc1ccc(N(C)C)cc1.O=CN1CCC[C@H](c2nc(-c3cccc(F)c3)c3ccccn23)C1.

What is the InChIKey of (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

The InChIKey is JPIHBEITOMUFCG-RSAXXLAASA-N. The full InChI is InChI=1S/C19H18FN3O.C9H14N2/c20-16-7-3-5-14(11-16)18-17-8-1-2-10-23(17)19(21-18)15-6-4-9-22(12-15)13-24;1-10-8-4-6-9(7-5-8)11(2)3/h1-3,5,7-8,10-11,13,15H,4,6,9,12H2;4-7,10H,1-3H3/t15-;/m0./s1.

What are the key properties of (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

(3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine has a molecular weight of 473.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-(3-fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 171544036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).