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

C23H24Cl2FN5O2 — CID 172510212

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

2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde (PubChem CID 172510212) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde
• PubChem CID: 172510212
• Molecular Formula: C23H24Cl2FN5O2
• Molecular Weight: 492.38 g/mol
• Exact Mass: 491.13
• IUPAC Name: 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(CC=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C23H24Cl2FN5O2/c1-14(21-18(24)2-3-19(26)22(21)25)33-20-10-15(11-28-23(20)27)16-12-29-31(13-16)17-4-6-30(7-5-17)8-9-32/h2-3,9-14,17H,4-8H2,1H3,(H2,27,28)/t14-/m1/s1
• InChIKey: XSUJTZJECZAJFE-CQSZACIVSA-N
• XLogP: 4.95
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde (CID 172510212) is 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde.

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

The canonical SMILES for 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde is C[C@@H](Oc1cc(-c2cnn(C3CCN(CC=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is XSUJTZJECZAJFE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-14(21-18(24)2-3-19(26)22(21)25)33-20-10-15(11-28-23(20)27)16-12-29-31(13-16)17-4-6-30(7-5-17)8-9-32/h2-3,9-14,17H,4-8H2,1H3,(H2,27,28)/t14-/m1/s1.

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

2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde has a molecular weight of 492.38 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 172510212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).