4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine

C25H29F4N7O — CID 176759186

About 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine

4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine (PubChem CID 176759186) has the molecular formula C25H29F4N7O and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine.

Molecular Properties

• Compound Name: 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine
• PubChem CID: 176759186
• Molecular Formula: C25H29F4N7O
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine
• SMILES: COc1cc(F)c(-c2cc(CNc3ccnc(N)c3N)c(N3CCC[C@](N)(CC(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C25H29F4N7O/c1-37-21-9-16(26)15(8-17(21)27)19-7-14(11-34-18-3-5-33-24(31)23(18)30)20(12-35-19)36-6-2-4-25(32,13-36)10-22(28)29/h3,5,7-9,12,22H,2,4,6,10-11,13,30,32H2,1H3,(H3,31,33,34)/t25-/m0/s1
• InChIKey: HTNSNLZVJTVNNT-VWLOTQADSA-N
• XLogP: 4.16
• TPSA: 128.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine?

The IUPAC name of 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine (CID 176759186) is 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine.

What is the SMILES notation for 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine?

The canonical SMILES for 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine is COc1cc(F)c(-c2cc(CNc3ccnc(N)c3N)c(N3CCC[C@](N)(CC(F)F)C3)cn2)cc1F.

What is the InChIKey of 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine?

The InChIKey is HTNSNLZVJTVNNT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29F4N7O/c1-37-21-9-16(26)15(8-17(21)27)19-7-14(11-34-18-3-5-33-24(31)23(18)30)20(12-35-19)36-6-2-4-25(32,13-36)10-22(28)29/h3,5,7-9,12,22H,2,4,6,10-11,13,30,32H2,1H3,(H3,31,33,34)/t25-/m0/s1.

What are the key properties of 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine?

4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine has a molecular weight of 519.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]pyridine-2,3,4-triamine is sourced from PubChem (CID 176759186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).