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

C45H53F4N5O6 — CID 159433570

IUPAC(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C24H28F2N2O4.C21H25F2N3O2/c1-16(11-23(29)30-2)17-3-5-19(6-4-17)32-21-9-10-28(14-21)22-8-7-20(13-27-22)31-15-18-12-24(18,25)26;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/h3-8,13,16,18,21H,9-12,14-15H2,1-2H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t16-,18-,21?;14-,16+,19?/m10/s1
InChIKeyLRHCMZHZSJOLNT-HGSCXZOXSA-N
MW835.94 g/mol
LogP8.23
Rot. Bonds16

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

(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate (PubChem CID 159433570) has the molecular formula C45H53F4N5O6 and a molecular weight of 835.94 g/mol. Its IUPAC name is (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate.

Molecular Properties

Compound Name(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate
PubChem CID159433570
Molecular FormulaC45H53F4N5O6
Molecular Weight835.94 g/mol
Exact Mass835.39
IUPAC Name(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C24H28F2N2O4.C21H25F2N3O2/c1-16(11-23(29)30-2)17-3-5-19(6-4-17)32-21-9-10-28(14-21)22-8-7-20(13-27-22)31-15-18-12-24(18,25)26;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/h3-8,13,16,18,21H,9-12,14-15H2,1-2H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t16-,18-,21?;14-,16+,19?/m10/s1
InChIKeyLRHCMZHZSJOLNT-HGSCXZOXSA-N
XLogP8.23
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The IUPAC name of (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate (CID 159433570) is (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate.
What is the SMILES notation for (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The canonical SMILES for (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate is COC(=O)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
The InChIKey is LRHCMZHZSJOLNT-HGSCXZOXSA-N. The full InChI is InChI=1S/C24H28F2N2O4.C21H25F2N3O2/c1-16(11-23(29)30-2)17-3-5-19(6-4-17)32-21-9-10-28(14-21)22-8-7-20(13-27-22)31-15-18-12-24(18,25)26;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/h3-8,13,16,18,21H,9-12,14-15H2,1-2H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t16-,18-,21?;14-,16+,19?/m10/s1.
What are the key properties of (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate?
(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate has a molecular weight of 835.94 g/mol, XLogP of 8.23, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;methyl (3R)-3-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoate is sourced from PubChem (CID 159433570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).