4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride

C21H21Cl3FN5O2 — CID 91971529

About 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride

4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride (PubChem CID 91971529) has the molecular formula C21H21Cl3FN5O2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride
• PubChem CID: 91971529
• Molecular Formula: C21H21Cl3FN5O2
• Molecular Weight: 506.74 g/mol
• Exact Mass: 505.09
• IUPAC Name: 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride
• SMILES: C[C@@H](Oc1cc(-c2ccn([13CH]3[13CH2][13CH2][15NH][13C](=O)[13CH2]3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cl
• InChI: InChI=1S/C21H20Cl2FN5O2.ClH/c1-11(19-14(22)2-3-15(24)20(19)23)31-17-8-12(10-27-21(17)25)16-5-7-29(28-16)13-4-6-26-18(30)9-13;/h2-3,5,7-8,10-11,13H,4,6,9H2,1H3,(H2,25,27)(H,26,30);1H/t11-,13?;/m1./s1/i4+1,6+1,9+1,13+1,18+1,26+1
• InChIKey: CGRUXLIDZJOEBO-LQYILCGESA-N
• XLogP: 4.99
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride?

The IUPAC name of 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride (CID 91971529) is 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride.

What is the SMILES notation for 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride?

The canonical SMILES for 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride is C[C@@H](Oc1cc(-c2ccn([13CH]3[13CH2][13CH2][15NH][13C](=O)[13CH2]3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl.Cl.

What is the InChIKey of 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride?

The InChIKey is CGRUXLIDZJOEBO-LQYILCGESA-N. The full InChI is InChI=1S/C21H20Cl2FN5O2.ClH/c1-11(19-14(22)2-3-15(24)20(19)23)31-17-8-12(10-27-21(17)25)16-5-7-29(28-16)13-4-6-26-18(30)9-13;/h2-3,5,7-8,10-11,13H,4,6,9H2,1H3,(H2,25,27)(H,26,30);1H/t11-,13?;/m1./s1/i4+1,6+1,9+1,13+1,18+1,26+1;.

What are the key properties of 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride?

4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride has a molecular weight of 506.74 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl](2,3,4,5,6-13C5,115N)azinan-2-one;hydrochloride is sourced from PubChem (CID 91971529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).