2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide

C32H41N5O2 — CID 126644492

About 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 126644492) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 126644492
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cccc(CN[C@H]4CCCNC4)c3)cnc2N)cc1C
• InChI: InChI=1S/C32H41N5O2/c1-21-11-12-24(14-22(21)2)20-39-30-10-4-9-29(30)37-32(38)28-16-26(18-36-31(28)33)25-7-3-6-23(15-25)17-35-27-8-5-13-34-19-27/h3,6-7,11-12,14-16,18,27,29-30,34-35H,4-5,8-10,13,17,19-20H2,1-2H3,(H2,33,36)(H,37,38)/t27-,29-,30-/m0/s1
• InChIKey: AHWSJOBFFQBHOW-BKHJTQGXSA-N
• XLogP: 4.66
• TPSA: 101.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide (CID 126644492) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3cccc(CN[C@H]4CCCNC4)c3)cnc2N)cc1C.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide?

The InChIKey is AHWSJOBFFQBHOW-BKHJTQGXSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-21-11-12-24(14-22(21)2)20-39-30-10-4-9-29(30)37-32(38)28-16-26(18-36-31(28)33)25-7-3-6-23(15-25)17-35-27-8-5-13-34-19-27/h3,6-7,11-12,14-16,18,27,29-30,34-35H,4-5,8-10,13,17,19-20H2,1-2H3,(H2,33,36)(H,37,38)/t27-,29-,30-/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).