tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine

C48H59F4N5O6 — CID 159053008

IUPACtert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine
SMILESC[C@H](CC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C27H34F2N2O4.C21H25F2N3O2/c1-18(13-25(32)35-26(2,3)4)19-5-7-21(8-6-19)34-23-11-12-31(16-23)24-10-9-22(15-30-24)33-17-20-14-27(20,28)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/h5-10,15,18,20,23H,11-14,16-17H2,1-4H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t18-,20?,23-;14-,16?,19+/m10/s1
InChIKeyJXMYCTRZFFIXAB-AJEGJSFPSA-N
MW878.02 g/mol
LogP9.40
Rot. Bonds16

About tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine

tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine (PubChem CID 159053008) has the molecular formula C48H59F4N5O6 and a molecular weight of 878.02 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine
PubChem CID159053008
Molecular FormulaC48H59F4N5O6
Molecular Weight878.02 g/mol
Exact Mass877.44
IUPAC Nametert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine
SMILESC[C@H](CC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C27H34F2N2O4.C21H25F2N3O2/c1-18(13-25(32)35-26(2,3)4)19-5-7-21(8-6-19)34-23-11-12-31(16-23)24-10-9-22(15-30-24)33-17-20-14-27(20,28)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/h5-10,15,18,20,23H,11-14,16-17H2,1-4H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t18-,20?,23-;14-,16?,19+/m10/s1
InChIKeyJXMYCTRZFFIXAB-AJEGJSFPSA-N
XLogP9.40
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.02
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?
The IUPAC name of tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine (CID 159053008) is tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine.
What is the SMILES notation for tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?
The canonical SMILES for tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine is C[C@H](CC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?
The InChIKey is JXMYCTRZFFIXAB-AJEGJSFPSA-N. The full InChI is InChI=1S/C27H34F2N2O4.C21H25F2N3O2/c1-18(13-25(32)35-26(2,3)4)19-5-7-21(8-6-19)34-23-11-12-31(16-23)24-10-9-22(15-30-24)33-17-20-14-27(20,28)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/h5-10,15,18,20,23H,11-14,16-17H2,1-4H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t18-,20?,23-;14-,16?,19+/m10/s1.
What are the key properties of tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine?
tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine has a molecular weight of 878.02 g/mol, XLogP of 9.40, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate;(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine is sourced from PubChem (CID 159053008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).