N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C28H32ClFN8O2 — CID 168985184

IUPACN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CC(=O)N(C)C3)ccn2)CC1
InChIInChI=1S/C28H32ClFN8O2/c1-36-9-11-38(12-10-36)8-6-26(39)33-25-15-20(5-7-31-25)32-24-16-23(21-14-19(29)3-4-22(21)30)34-35-28(24)18-13-27(40)37(2)17-18/h3-5,7,14-16,18H,6,8-13,17H2,1-2H3,(H2,31,32,33,34,39)
InChIKeyQYAODJICHARCLC-UHFFFAOYSA-N
MW567.07 g/mol
LogP3.60
Rot. Bonds8

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 168985184) has the molecular formula C28H32ClFN8O2 and a molecular weight of 567.07 g/mol. Its IUPAC name is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID168985184
Molecular FormulaC28H32ClFN8O2
Molecular Weight567.07 g/mol
Exact Mass566.23
IUPAC NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CC(=O)N(C)C3)ccn2)CC1
InChIInChI=1S/C28H32ClFN8O2/c1-36-9-11-38(12-10-36)8-6-26(39)33-25-15-20(5-7-31-25)32-24-16-23(21-14-19(29)3-4-22(21)30)34-35-28(24)18-13-27(40)37(2)17-18/h3-5,7,14-16,18H,6,8-13,17H2,1-2H3,(H2,31,32,33,34,39)
InChIKeyQYAODJICHARCLC-UHFFFAOYSA-N
XLogP3.60
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 168985184) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CC(=O)N(C)C3)ccn2)CC1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is QYAODJICHARCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN8O2/c1-36-9-11-38(12-10-36)8-6-26(39)33-25-15-20(5-7-31-25)32-24-16-23(21-14-19(29)3-4-22(21)30)34-35-28(24)18-13-27(40)37(2)17-18/h3-5,7,14-16,18H,6,8-13,17H2,1-2H3,(H2,31,32,33,34,39).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 567.07 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 168985184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).