(3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide

C31H36FN3O2 — CID 134288473

About (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide

(3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide (PubChem CID 134288473) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 134288473
• Molecular Formula: C31H36FN3O2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.28
• IUPAC Name: (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(NC(Cc1ccc(OC2CC2)cc1)CN1CCCC1)[C@@H]1CCN(c2ccc3cc(F)ccc3c2)C1
• InChI: InChI=1S/C31H36FN3O2/c32-26-7-5-24-19-28(8-6-23(24)18-26)35-16-13-25(20-35)31(36)33-27(21-34-14-1-2-15-34)17-22-3-9-29(10-4-22)37-30-11-12-30/h3-10,18-19,25,27,30H,1-2,11-17,20-21H2,(H,33,36)/t25-,27?/m1/s1
• InChIKey: AKMPCCQIEVDTRX-CSMDKSQMSA-N
• XLogP: 5.17
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide (CID 134288473) is (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide is O=C(NC(Cc1ccc(OC2CC2)cc1)CN1CCCC1)[C@@H]1CCN(c2ccc3cc(F)ccc3c2)C1.

What is the InChIKey of (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is AKMPCCQIEVDTRX-CSMDKSQMSA-N. The full InChI is InChI=1S/C31H36FN3O2/c32-26-7-5-24-19-28(8-6-23(24)18-26)35-16-13-25(20-35)31(36)33-27(21-34-14-1-2-15-34)17-22-3-9-29(10-4-22)37-30-11-12-30/h3-10,18-19,25,27,30H,1-2,11-17,20-21H2,(H,33,36)/t25-,27?/m1/s1.

What are the key properties of (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide?

(3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).