3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine

C26H28N6 — CID 58490855

IUPAC3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine
SMILESC1=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nn2)CC(C2CCCC2)=N1
InChIInChI=1S/C26H28N6/c1-2-5-17(4-1)24-14-20(15-28-24)22-12-11-21(31-32-22)18-7-9-19(10-8-18)25-16-29-26(30-25)23-6-3-13-27-23/h7-12,15-17,23,27H,1-6,13-14H2,(H,29,30)/t23-/m0/s1
InChIKeyIQJOPIBSMSOLGJ-QHCPKHFHSA-N
MW424.55 g/mol
LogP5.33
Rot. Bonds5

About 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine

3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine (PubChem CID 58490855) has the molecular formula C26H28N6 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine.

Molecular Properties

Compound Name3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine
PubChem CID58490855
Molecular FormulaC26H28N6
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine
SMILESC1=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nn2)CC(C2CCCC2)=N1
InChIInChI=1S/C26H28N6/c1-2-5-17(4-1)24-14-20(15-28-24)22-12-11-21(31-32-22)18-7-9-19(10-8-18)25-16-29-26(30-25)23-6-3-13-27-23/h7-12,15-17,23,27H,1-6,13-14H2,(H,29,30)/t23-/m0/s1
InChIKeyIQJOPIBSMSOLGJ-QHCPKHFHSA-N
XLogP5.33
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine?
The IUPAC name of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine (CID 58490855) is 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine.
What is the SMILES notation for 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine?
The canonical SMILES for 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine is C1=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nn2)CC(C2CCCC2)=N1.
What is the InChIKey of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine?
The InChIKey is IQJOPIBSMSOLGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N6/c1-2-5-17(4-1)24-14-20(15-28-24)22-12-11-21(31-32-22)18-7-9-19(10-8-18)25-16-29-26(30-25)23-6-3-13-27-23/h7-12,15-17,23,27H,1-6,13-14H2,(H,29,30)/t23-/m0/s1.
What are the key properties of 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine?
3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine has a molecular weight of 424.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine is sourced from PubChem (CID 58490855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).