2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol

C24H26FN5O — CID 167503920

About 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol (PubChem CID 167503920) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol
• PubChem CID: 167503920
• Molecular Formula: C24H26FN5O
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.21
• IUPAC Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol
• SMILES: Cc1ccc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)cn1
• InChI: InChI=1S/C24H26FN5O/c1-15-5-6-16(13-26-15)19-12-23(31)20(11-21(19)25)22-7-8-24(29-28-22)30-10-9-18(14-30)27-17-3-2-4-17/h5-8,11-13,17-18,27,31H,2-4,9-10,14H2,1H3/t18-/m0/s1
• InChIKey: MEXPQNHIDXRYMR-SFHVURJKSA-N
• XLogP: 4.08
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol (CID 167503920) is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol.

What is the SMILES notation for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol?

The canonical SMILES for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol is Cc1ccc(-c2cc(O)c(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)cc2F)cn1.

What is the InChIKey of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol?

The InChIKey is MEXPQNHIDXRYMR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-15-5-6-16(13-26-15)19-12-23(31)20(11-21(19)25)22-7-8-24(29-28-22)30-10-9-18(14-30)27-17-3-2-4-17/h5-8,11-13,17-18,27,31H,2-4,9-10,14H2,1H3/t18-/m0/s1.

What are the key properties of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol?

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol has a molecular weight of 419.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(6-methyl-3-pyridinyl)phenol is sourced from PubChem (CID 167503920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).