N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C28H31N9O3 — CID 168799387

About N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 168799387) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 168799387
• Molecular Formula: C28H31N9O3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccc(-c5cn[nH]c5)c(N5CCOCC5)n4n3)C2)cc1
• InChI: InChI=1S/C28H31N9O3/c1-2-25(38)31-21-7-5-19(6-8-21)27(39)36-11-3-4-22(18-36)32-28-33-24-10-9-23(20-16-29-30-17-20)26(37(24)34-28)35-12-14-40-15-13-35/h2,5-10,16-17,22H,1,3-4,11-15,18H2,(H,29,30)(H,31,38)(H,32,34)/t22-/m1/s1
• InChIKey: DBEAMLOHJUFEIH-JOCHJYFZSA-N
• XLogP: 2.80
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 168799387) is N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccc(-c5cn[nH]c5)c(N5CCOCC5)n4n3)C2)cc1.

What is the InChIKey of N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is DBEAMLOHJUFEIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-2-25(38)31-21-7-5-19(6-8-21)27(39)36-11-3-4-22(18-36)32-28-33-24-10-9-23(20-16-29-30-17-20)26(37(24)34-28)35-12-14-40-15-13-35/h2,5-10,16-17,22H,1,3-4,11-15,18H2,(H,29,30)(H,31,38)(H,32,34)/t22-/m1/s1.

What are the key properties of N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 541.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 168799387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).