6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine

C25H28ClFN4 — CID 58127144

About 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine

6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 58127144) has the molecular formula C25H28ClFN4 and a molecular weight of 438.98 g/mol. Its IUPAC name is 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
• PubChem CID: 58127144
• Molecular Formula: C25H28ClFN4
• Molecular Weight: 438.98 g/mol
• Exact Mass: 438.20
• IUPAC Name: 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
• SMILES: C[C@H]1CC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@@H]1N
• InChI: InChI=1S/C25H28ClFN4/c1-16-10-17(8-9-23(16)28)12-20-13-21(22(26)15-29-20)24-6-3-7-25(31-24)30-14-18-4-2-5-19(27)11-18/h2-7,11,13,15-17,23H,8-10,12,14,28H2,1H3,(H,30,31)/t16-,17?,23-/m0/s1
• InChIKey: GMKKAWOSDHRUCB-UPDSHLEGSA-N
• XLogP: 5.85
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.98
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?

The IUPAC name of 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine (CID 58127144) is 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?

The canonical SMILES for 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine is C[C@H]1CC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@@H]1N.

What is the InChIKey of 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?

The InChIKey is GMKKAWOSDHRUCB-UPDSHLEGSA-N. The full InChI is InChI=1S/C25H28ClFN4/c1-16-10-17(8-9-23(16)28)12-20-13-21(22(26)15-29-20)24-6-3-7-25(31-24)30-14-18-4-2-5-19(27)11-18/h2-7,11,13,15-17,23H,8-10,12,14,28H2,1H3,(H,30,31)/t16-,17?,23-/m0/s1.

What are the key properties of 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?

6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine has a molecular weight of 438.98 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 58127144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).