1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine

C24H31ClIN5 — CID 71043230

IUPAC1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine
SMILESClc1cc(-c2ccc(N3CCC(N[C@@H]4CCN(C5CCCC5)C4)CC3)nn2)ccc1I
InChIInChI=1S/C24H31ClIN5/c25-21-15-17(5-6-22(21)26)23-7-8-24(29-28-23)30-12-9-18(10-13-30)27-19-11-14-31(16-19)20-3-1-2-4-20/h5-8,15,18-20,27H,1-4,9-14,16H2/t19-/m1/s1
InChIKeyRHVHZNGFLMBDRB-LJQANCHMSA-N
MW551.90 g/mol
LogP4.98
Rot. Bonds5

About 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine

1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine (PubChem CID 71043230) has the molecular formula C24H31ClIN5 and a molecular weight of 551.90 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine
PubChem CID71043230
Molecular FormulaC24H31ClIN5
Molecular Weight551.90 g/mol
Exact Mass551.13
IUPAC Name1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine
SMILESClc1cc(-c2ccc(N3CCC(N[C@@H]4CCN(C5CCCC5)C4)CC3)nn2)ccc1I
InChIInChI=1S/C24H31ClIN5/c25-21-15-17(5-6-22(21)26)23-7-8-24(29-28-23)30-12-9-18(10-13-30)27-19-11-14-31(16-19)20-3-1-2-4-20/h5-8,15,18-20,27H,1-4,9-14,16H2/t19-/m1/s1
InChIKeyRHVHZNGFLMBDRB-LJQANCHMSA-N
XLogP4.98
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-3-[4-[6-(3,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]propan-2-one
CID 143404073
N-(1-cyclopentylpyrrolidin-3-yl)-6-(4-fluorophenyl)pyridazin-3-amine
CID 133292234
(9aR)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 58006674
4-[4-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 167503745
3-chloro-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 41006242
1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-amine
CID 56770269
3-(3,4-dichlorophenyl)-6-[4-[2-(1-methylpiperidin-2-yl)ethyl]piperazin-1-yl]pyridazine
CID 59442760
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide
CID 121031462
4-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-2-methylmorpholine
CID 133271900
1-(6-phenylpyridazin-3-yl)piperidin-4-ol
CID 3022103
N-cyclopentyl-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53035075
4-(6-piperidin-1-ylpyridazin-3-yl)aniline
CID 51711955

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine?
The IUPAC name of 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine (CID 71043230) is 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine is Clc1cc(-c2ccc(N3CCC(N[C@@H]4CCN(C5CCCC5)C4)CC3)nn2)ccc1I.
What is the InChIKey of 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine?
The InChIKey is RHVHZNGFLMBDRB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31ClIN5/c25-21-15-17(5-6-22(21)26)23-7-8-24(29-28-23)30-12-9-18(10-13-30)27-19-11-14-31(16-19)20-3-1-2-4-20/h5-8,15,18-20,27H,1-4,9-14,16H2/t19-/m1/s1.
What are the key properties of 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine?
1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine has a molecular weight of 551.90 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-iodophenyl)pyridazin-3-yl]-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]piperidin-4-amine is sourced from PubChem (CID 71043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).