2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide

C24H29Cl2FN6O3S — CID 86267254

About 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide

2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide (PubChem CID 86267254) has the molecular formula C24H29Cl2FN6O3S and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide
• PubChem CID: 86267254
• Molecular Formula: C24H29Cl2FN6O3S
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide
• SMILES: CNS(=O)(=O)CCN1CCC(n2cc(-c3cnc(N)c(O[C@@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
• InChI: InChI=1S/C24H29Cl2FN6O3S/c1-15(22-19(25)3-4-20(27)23(22)26)36-21-11-16(12-30-24(21)28)17-13-31-33(14-17)18-5-7-32(8-6-18)9-10-37(34,35)29-2/h3-4,11-15,18,29H,5-10H2,1-2H3,(H2,28,30)/t15-/m0/s1
• InChIKey: QAMMDMJAZNPBTJ-HNNXBMFYSA-N
• XLogP: 4.30
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide?

The IUPAC name of 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide (CID 86267254) is 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide.

What is the SMILES notation for 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide?

The canonical SMILES for 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCN1CCC(n2cc(-c3cnc(N)c(O[C@@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1.

What is the InChIKey of 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide?

The InChIKey is QAMMDMJAZNPBTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29Cl2FN6O3S/c1-15(22-19(25)3-4-20(27)23(22)26)36-21-11-16(12-30-24(21)28)17-13-31-33(14-17)18-5-7-32(8-6-18)9-10-37(34,35)29-2/h3-4,11-15,18,29H,5-10H2,1-2H3,(H2,28,30)/t15-/m0/s1.

What are the key properties of 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide?

2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide has a molecular weight of 571.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 86267254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).