5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile

C27H19ClFN7O3S — CID 118959626

About 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile

5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile (PubChem CID 118959626) has the molecular formula C27H19ClFN7O3S and a molecular weight of 576.01 g/mol. Its IUPAC name is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 118959626
• Molecular Formula: C27H19ClFN7O3S
• Molecular Weight: 576.01 g/mol
• Exact Mass: 575.09
• IUPAC Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1cc(-c2nn(C(=O)c3ccc(CO)cc3)c(NCc3ccc(Cl)s3)c2F)cn(Cc2ccnnc2)c1=O
• InChI: InChI=1S/C27H19ClFN7O3S/c28-22-6-5-21(40-22)12-31-25-23(29)24(34-36(25)27(39)18-3-1-16(15-37)2-4-18)20-9-19(10-30)26(38)35(14-20)13-17-7-8-32-33-11-17/h1-9,11,14,31,37H,12-13,15H2
• InChIKey: TUTKPOSHJYBADV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile (CID 118959626) is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile is N#Cc1cc(-c2nn(C(=O)c3ccc(CO)cc3)c(NCc3ccc(Cl)s3)c2F)cn(Cc2ccnnc2)c1=O.

What is the InChIKey of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is TUTKPOSHJYBADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN7O3S/c28-22-6-5-21(40-22)12-31-25-23(29)24(34-36(25)27(39)18-3-1-16(15-37)2-4-18)20-9-19(10-30)26(38)35(14-20)13-17-7-8-32-33-11-17/h1-9,11,14,31,37H,12-13,15H2.

What are the key properties of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile?

5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 576.01 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-1-[4-(hydroxymethyl)benzoyl]pyrazol-3-yl]-2-oxo-1-(pyridazin-4-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118959626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).