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

C28H32ClFN8O2 — CID 168985201

IUPACN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CCC(=O)N3C)ccn2)CC1
InChIInChI=1S/C28H32ClFN8O2/c1-36-11-13-38(14-12-36)10-8-26(39)33-25-16-19(7-9-31-25)32-23-17-22(20-15-18(29)3-4-21(20)30)34-35-28(23)24-5-6-27(40)37(24)2/h3-4,7,9,15-17,24H,5-6,8,10-14H2,1-2H3,(H2,31,32,33,34,39)
InChIKeyOJUDBEQBMRFMAB-UHFFFAOYSA-N
MW567.07 g/mol
LogP3.94
Rot. Bonds8

About N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-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-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 168985201) 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-2-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-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID168985201
Molecular FormulaC28H32ClFN8O2
Molecular Weight567.07 g/mol
Exact Mass566.23
IUPAC NameN-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CCC(=O)N3C)ccn2)CC1
InChIInChI=1S/C28H32ClFN8O2/c1-36-11-13-38(14-12-36)10-8-26(39)33-25-16-19(7-9-31-25)32-23-17-22(20-15-18(29)3-4-21(20)30)34-35-28(23)24-5-6-27(40)37(24)2/h3-4,7,9,15-17,24H,5-6,8,10-14H2,1-2H3,(H2,31,32,33,34,39)
InChIKeyOJUDBEQBMRFMAB-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-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-2-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-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 168985201) is N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-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-2-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-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C3CCC(=O)N3C)ccn2)CC1.
What is the InChIKey of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is OJUDBEQBMRFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN8O2/c1-36-11-13-38(14-12-36)10-8-26(39)33-25-16-19(7-9-31-25)32-23-17-22(20-15-18(29)3-4-21(20)30)34-35-28(23)24-5-6-27(40)37(24)2/h3-4,7,9,15-17,24H,5-6,8,10-14H2,1-2H3,(H2,31,32,33,34,39).
What are the key properties of N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-methyl-5-oxopyrrolidin-2-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-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 567.07 g/mol, XLogP of 3.94, 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-2-yl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 168985201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).