trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

C25H23N3O4 — CID 69243385

About trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 69243385) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
• PubChem CID: 69243385
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(Cc1cccnc1)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1
• InChI: InChI=1S/C25H23N3O4/c29-23(13-16-3-2-12-26-14-16)28-19-9-6-17(7-10-19)18-8-11-22(27-15-18)24(30)20-4-1-5-21(20)25(31)32/h2-3,6-12,14-15,20-21H,1,4-5,13H2,(H,28,29)(H,31,32)/t20-,21-/m0/s1
• InChIKey: ACDABTVTMWRYEM-SFTDATJTSA-N
• XLogP: 4.01
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (CID 69243385) is trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is O=C(Cc1cccnc1)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1.

What is the InChIKey of trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

The InChIKey is ACDABTVTMWRYEM-SFTDATJTSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-23(13-16-3-2-12-26-14-16)28-19-9-6-17(7-10-19)18-8-11-22(27-15-18)24(30)20-4-1-5-21(20)25(31)32/h2-3,6-12,14-15,20-21H,1,4-5,13H2,(H,28,29)(H,31,32)/t20-,21-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69243385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).