N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide

C26H31F2N3O3 — CID 118919530

About N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide

N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide (PubChem CID 118919530) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
• PubChem CID: 118919530
• Molecular Formula: C26H31F2N3O3
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.23
• IUPAC Name: N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
• SMILES: CC(C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
• InChI: InChI=1S/C26H31F2N3O3/c1-17(25(32)30-20-3-2-4-20)18-5-7-21(8-6-18)34-23-11-12-31(15-23)24-10-9-22(14-29-24)33-16-19-13-26(19,27)28/h5-10,14,17,19-20,23H,2-4,11-13,15-16H2,1H3,(H,30,32)/t17?,19?,23-/m1/s1
• InChIKey: BNEOCSYNHOCRBU-MCSCQSGASA-N
• XLogP: 4.55
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?

The IUPAC name of N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide (CID 118919530) is N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide.

What is the SMILES notation for N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?

The canonical SMILES for N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide is CC(C(=O)NC1CCC1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.

What is the InChIKey of N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?

The InChIKey is BNEOCSYNHOCRBU-MCSCQSGASA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-17(25(32)30-20-3-2-4-20)18-5-7-21(8-6-18)34-23-11-12-31(15-23)24-10-9-22(14-29-24)33-16-19-13-26(19,27)28/h5-10,14,17,19-20,23H,2-4,11-13,15-16H2,1H3,(H,30,32)/t17?,19?,23-/m1/s1.

What are the key properties of N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?

N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide has a molecular weight of 471.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide is sourced from PubChem (CID 118919530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).