2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide

C27H33Cl2FN6O2 — CID 91258893

About 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide

2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 91258893) has the molecular formula C27H33Cl2FN6O2 and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 91258893
• Molecular Formula: C27H33Cl2FN6O2
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: Cc1nn(C(C)(C)C(=O)NCCN2CCCC2)cc1-c1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1
• InChI: InChI=1S/C27H33Cl2FN6O2/c1-17-20(16-36(34-17)27(2,3)26(37)32-9-12-35-10-4-5-11-35)18-14-23(25(31)33-15-18)38-13-8-19-21(28)6-7-22(30)24(19)29/h6-7,14-16H,4-5,8-13H2,1-3H3,(H2,31,33)(H,32,37)
• InChIKey: HHOBBBRYEQPMOO-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 91258893) is 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1nn(C(C)(C)C(=O)NCCN2CCCC2)cc1-c1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1.

What is the InChIKey of 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is HHOBBBRYEQPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O2/c1-17-20(16-36(34-17)27(2,3)26(37)32-9-12-35-10-4-5-11-35)18-14-23(25(31)33-15-18)38-13-8-19-21(28)6-7-22(30)24(19)29/h6-7,14-16H,4-5,8-13H2,1-3H3,(H2,31,33)(H,32,37).

What are the key properties of 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?

2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 563.51 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 91258893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).