N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine

C26H31FN4OS — CID 156720471

About N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine

N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine (PubChem CID 156720471) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine.

Molecular Properties

• Compound Name: N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine
• PubChem CID: 156720471
• Molecular Formula: C26H31FN4OS
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine
• SMILES: Cc1ccc(F)cc1-c1csc2c(N[C@H]3C[C@@H]4CN[C@@H](CC5CCOCC5)[C@H]4C3)nncc12
• InChI: InChI=1S/C26H31FN4OS/c1-15-2-3-18(27)10-20(15)23-14-33-25-22(23)13-29-31-26(25)30-19-9-17-12-28-24(21(17)11-19)8-16-4-6-32-7-5-16/h2-3,10,13-14,16-17,19,21,24,28H,4-9,11-12H2,1H3,(H,30,31)/t17-,19+,21+,24+/m1/s1
• InChIKey: BVBIHSDJVMKRSN-OEEWACLQSA-N
• XLogP: 5.40
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine?

The IUPAC name of N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine (CID 156720471) is N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine.

What is the SMILES notation for N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine?

The canonical SMILES for N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine is Cc1ccc(F)cc1-c1csc2c(N[C@H]3C[C@@H]4CN[C@@H](CC5CCOCC5)[C@H]4C3)nncc12.

What is the InChIKey of N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine?

The InChIKey is BVBIHSDJVMKRSN-OEEWACLQSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-15-2-3-18(27)10-20(15)23-14-33-25-22(23)13-29-31-26(25)30-19-9-17-12-28-24(21(17)11-19)8-16-4-6-32-7-5-16/h2-3,10,13-14,16-17,19,21,24,28H,4-9,11-12H2,1H3,(H,30,31)/t17-,19+,21+,24+/m1/s1.

What are the key properties of N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine?

N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine has a molecular weight of 466.63 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-(5-fluoro-2-methylphenyl)thieno[2,3-d]pyridazin-7-amine is sourced from PubChem (CID 156720471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).