(3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine

C₄₈H₅₅F₄N₇O₅S — CID 158850041

About (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine

(3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine (PubChem CID 158850041) has the molecular formula C₄₈H₅₅F₄N₇O₅S and a molecular weight of 918.07 g/mol. Its IUPAC name is (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine.

Molecular Properties

• Compound Name: (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine
• PubChem CID: 158850041
• Molecular Formula: C₄₈H₅₅F₄N₇O₅S
• Molecular Weight: 918.07 g/mol
• Exact Mass: 917.39
• IUPAC Name: (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine
• SMILES: C[C@H](N)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.Cc1nc(N)sc1C(=O)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
• InChI: InChI=1S/C27H30F2N4O3S.C21H25F2N3O2/c1-16(11-23(34)25-17(2)32-26(30)37-25)18-3-5-20(6-4-18)36-22-9-10-33(14-22)24-8-7-21(13-31-24)35-15-19-12-27(19,28)29;1-14(24)15-2-4-17(5-3-15)28-19-8-9-26(12-19)20-7-6-18(11-25-20)27-13-16-10-21(16,22)23/h3-8,13,16,19,22H,9-12,14-15H2,1-2H3,(H2,30,32);2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t16-,19?,22?;14-,16?,19?/m10/s1
• InChIKey: IZIGXMUJBRNSON-QRCVCLOYSA-N
• XLogP: 9.29
• TPSA: 151.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.07
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?

The IUPAC name of (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine (CID 158850041) is (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine.

What is the SMILES notation for (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?

The canonical SMILES for (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine is C[C@H](N)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.Cc1nc(N)sc1C(=O)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.

What is the InChIKey of (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?

The InChIKey is IZIGXMUJBRNSON-QRCVCLOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3S.C21H25F2N3O2/c1-16(11-23(34)25-17(2)32-26(30)37-25)18-3-5-20(6-4-18)36-22-9-10-33(14-22)24-8-7-21(13-31-24)35-15-19-12-27(19,28)29;1-14(24)15-2-4-17(5-3-15)28-19-8-9-26(12-19)20-7-6-18(11-25-20)27-13-16-10-21(16,22)23/h3-8,13,16,19,22H,9-12,14-15H2,1-2H3,(H2,30,32);2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t16-,19?,22?;14-,16?,19?/m10/s1.

What are the key properties of (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?

(3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine has a molecular weight of 918.07 g/mol, XLogP of 9.29, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine is sourced from PubChem (CID 158850041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158850041 — identifiers, structure, computed properties (public domain)

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