6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine

C25H32ClFN4 — CID 137408797

IUPAC6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
SMILESFc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIInChI=1S/C25H32ClFN4/c26-22-7-6-20(27)14-21(22)23-8-9-24(30-29-23)28-16-19-15-25(19)10-12-31(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18-19H,1-5,10-13,15-17H2,(H,28,30)/t19-/m1/s1
InChIKeyUVCHETWFSHFZKO-LJQANCHMSA-N
MW443.01 g/mol
LogP6.03
Rot. Bonds6

About 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine

6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine (PubChem CID 137408797) has the molecular formula C25H32ClFN4 and a molecular weight of 443.01 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
PubChem CID137408797
Molecular FormulaC25H32ClFN4
Molecular Weight443.01 g/mol
Exact Mass442.23
IUPAC Name6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
SMILESFc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIInChI=1S/C25H32ClFN4/c26-22-7-6-20(27)14-21(22)23-8-9-24(30-29-23)28-16-19-15-25(19)10-12-31(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18-19H,1-5,10-13,15-17H2,(H,28,30)/t19-/m1/s1
InChIKeyUVCHETWFSHFZKO-LJQANCHMSA-N
XLogP6.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine (CID 137408797) is 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine is Fc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1.
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine?
The InChIKey is UVCHETWFSHFZKO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32ClFN4/c26-22-7-6-20(27)14-21(22)23-8-9-24(30-29-23)28-16-19-15-25(19)10-12-31(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18-19H,1-5,10-13,15-17H2,(H,28,30)/t19-/m1/s1.
What are the key properties of 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine?
6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine has a molecular weight of 443.01 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluorophenyl)-N-[[(2S)-6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine is sourced from PubChem (CID 137408797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).