2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid

C27H32ClFN8O3 — CID 174166396

About 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid

2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid (PubChem CID 174166396) has the molecular formula C27H32ClFN8O3 and a molecular weight of 571.06 g/mol. Its IUPAC name is 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid
• PubChem CID: 174166396
• Molecular Formula: C27H32ClFN8O3
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid
• SMILES: Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCN2CCN(CCN(C)C(=O)O)CC2)c1
• InChI: InChI=1S/C27H32ClFN8O3/c1-18-23(17-24(34-33-18)21-15-19(28)3-4-22(21)29)31-20-5-7-30-25(16-20)32-26(38)6-8-36-11-13-37(14-12-36)10-9-35(2)27(39)40/h3-5,7,15-17H,6,8-14H2,1-2H3,(H,39,40)(H2,30,31,32,34,38)
• InChIKey: FIGVKLOTWHJKOJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid?

The IUPAC name of 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid (CID 174166396) is 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid is Cc1nnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc(NC(=O)CCN2CCN(CCN(C)C(=O)O)CC2)c1.

What is the InChIKey of 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid?

The InChIKey is FIGVKLOTWHJKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN8O3/c1-18-23(17-24(34-33-18)21-15-19(28)3-4-22(21)29)31-20-5-7-30-25(16-20)32-26(38)6-8-36-11-13-37(14-12-36)10-9-35(2)27(39)40/h3-5,7,15-17H,6,8-14H2,1-2H3,(H,39,40)(H2,30,31,32,34,38).

What are the key properties of 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid?

2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid has a molecular weight of 571.06 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 174166396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).