ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate

C29H25N5O3 — CID 118670490

IUPACethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1
InChIInChI=1S/C29H25N5O3/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22/h4-13,15-18,32H,3,14H2,1-2H3
InChIKeyGVGHKDUTBZPGJA-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.45
Rot. Bonds8

About ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate

ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate (PubChem CID 118670490) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
PubChem CID118670490
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Nameethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1
InChIInChI=1S/C29H25N5O3/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22/h4-13,15-18,32H,3,14H2,1-2H3
InChIKeyGVGHKDUTBZPGJA-UHFFFAOYSA-N
XLogP5.45
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate (CID 118670490) is ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cncc(C(C)=O)c4)ccn3n2)c1.
What is the InChIKey of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The InChIKey is GVGHKDUTBZPGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-3-37-29(36)24-12-23(17-31-18-24)26-13-27(32-14-20-7-5-4-6-8-20)28-25(9-10-34(28)33-26)22-11-21(19(2)35)15-30-16-22/h4-13,15-18,32H,3,14H2,1-2H3.
What are the key properties of ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(5-acetyl-3-pyridinyl)-4-(benzylamino)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118670490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).