N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

C24H29F2N5O — CID 170110939

About N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110939) has the molecular formula C24H29F2N5O and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 170110939
• Molecular Formula: C24H29F2N5O
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.23
• IUPAC Name: N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
• SMILES: CO[C@H]1CCN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(C(C)(F)F)c4C)c3c2)C1
• InChI: InChI=1S/C24H29F2N5O/c1-14-19(7-6-8-21(14)24(4,25)26)15(2)28-23-20-11-17(31-10-9-18(13-31)32-5)12-27-22(20)16(3)29-30-23/h6-8,11-12,15,18H,9-10,13H2,1-5H3,(H,28,30)/t15-,18+/m1/s1
• InChIKey: SIUZWCDXSHAFPQ-QAPCUYQASA-N
• XLogP: 5.15
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine (CID 170110939) is N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is CO[C@H]1CCN(c2cnc3c(C)nnc(N[C@H](C)c4cccc(C(C)(F)F)c4C)c3c2)C1.

What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

The InChIKey is SIUZWCDXSHAFPQ-QAPCUYQASA-N. The full InChI is InChI=1S/C24H29F2N5O/c1-14-19(7-6-8-21(14)24(4,25)26)15(2)28-23-20-11-17(31-10-9-18(13-31)32-5)12-27-22(20)16(3)29-30-23/h6-8,11-12,15,18H,9-10,13H2,1-5H3,(H,28,30)/t15-,18+/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine?

N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 441.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).