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

C27H29Cl2FN8O2 — CID 86270368

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

(2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 86270368) has the molecular formula C27H29Cl2FN8O2 and a molecular weight of 587.49 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
• PubChem CID: 86270368
• Molecular Formula: C27H29Cl2FN8O2
• Molecular Weight: 587.49 g/mol
• Exact Mass: 586.18
• IUPAC Name: (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)[C@H](N)Cc4cnc[nH]4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H29Cl2FN8O2/c1-15(24-20(28)2-3-21(30)25(24)29)40-23-8-16(10-34-26(23)32)17-11-36-38(13-17)19-4-6-37(7-5-19)27(39)22(31)9-18-12-33-14-35-18/h2-3,8,10-15,19,22H,4-7,9,31H2,1H3,(H2,32,34)(H,33,35)/t15-,22-/m1/s1
• InChIKey: FTEKPGIEVWLPDW-IVZQSRNASA-N
• XLogP: 4.57
• TPSA: 140.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
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 (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?

The IUPAC name of (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (CID 86270368) is (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

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

The canonical SMILES for (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)[C@H](N)Cc4cnc[nH]4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is FTEKPGIEVWLPDW-IVZQSRNASA-N. The full InChI is InChI=1S/C27H29Cl2FN8O2/c1-15(24-20(28)2-3-21(30)25(24)29)40-23-8-16(10-34-26(23)32)17-11-36-38(13-17)19-4-6-37(7-5-19)27(39)22(31)9-18-12-33-14-35-18/h2-3,8,10-15,19,22H,4-7,9,31H2,1H3,(H2,32,34)(H,33,35)/t15-,22-/m1/s1.

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

(2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 587.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 86270368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).