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

C31H38N4O3 — CID 126644185

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 126644185) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 126644185
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CC[C@H](O)C4)cc3)cnc2N)cc1C
• InChI: InChI=1S/C31H38N4O3/c1-20-6-7-23(14-21(20)2)19-38-29-5-3-4-28(29)34-31(37)27-15-25(16-33-30(27)32)24-10-8-22(9-11-24)17-35-13-12-26(36)18-35/h6-11,14-16,26,28-29,36H,3-5,12-13,17-19H2,1-2H3,(H2,32,33)(H,34,37)/t26-,28-,29-/m0/s1
• InChIKey: OCGNHWYYQCPCIQ-ZXRKZBAXSA-N
• XLogP: 4.38
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 126644185) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CC[C@H](O)C4)cc3)cnc2N)cc1C.

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

The InChIKey is OCGNHWYYQCPCIQ-ZXRKZBAXSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-20-6-7-23(14-21(20)2)19-38-29-5-3-4-28(29)34-31(37)27-15-25(16-33-30(27)32)24-10-8-22(9-11-24)17-35-13-12-26(36)18-35/h6-11,14-16,26,28-29,36H,3-5,12-13,17-19H2,1-2H3,(H2,32,33)(H,34,37)/t26-,28-,29-/m0/s1.

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 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-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).