1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid

C26H27FN2O2 — CID 175144367

About 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid

1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 175144367) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 175144367
• Molecular Formula: C26H27FN2O2
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.21
• IUPAC Name: 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](NC1CCN(c2ccc(F)c(C3(C(=O)O)CC3)c2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C26H27FN2O2/c1-17(21-8-4-6-18-5-2-3-7-22(18)21)28-19-11-14-29(16-19)20-9-10-24(27)23(15-20)26(12-13-26)25(30)31/h2-10,15,17,19,28H,11-14,16H2,1H3,(H,30,31)/t17-,19?/m1/s1
• InChIKey: BVMXWPBGQLNZAP-DUSLRRAJSA-N
• XLogP: 5.02
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (CID 175144367) is 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](NC1CCN(c2ccc(F)c(C3(C(=O)O)CC3)c2)C1)c1cccc2ccccc12.

What is the InChIKey of 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is BVMXWPBGQLNZAP-DUSLRRAJSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-17(21-8-4-6-18-5-2-3-7-22(18)21)28-19-11-14-29(16-19)20-9-10-24(27)23(15-20)26(12-13-26)25(30)31/h2-10,15,17,19,28H,11-14,16H2,1H3,(H,30,31)/t17-,19?/m1/s1.

What are the key properties of 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 418.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175144367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).