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

C48H54F4N6O6 — CID 160977904

IUPAC(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
SMILESC[C@H](CC(=O)Cc1ccon1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C27H29F2N3O4.C21H25F2N3O2/c1-18(12-22(33)13-21-9-11-35-31-21)19-2-4-23(5-3-19)36-25-8-10-32(16-25)26-7-6-24(15-30-26)34-17-20-14-27(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/h2-7,9,11,15,18,20,25H,8,10,12-14,16-17H2,1H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t18-,20?,25?;14-,16?,19?/m10/s1
InChIKeySZCROORJXDKSCM-ZYBAGVTQSA-N
MW886.99 g/mol
LogP8.86
Rot. Bonds18

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

(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one (PubChem CID 160977904) has the molecular formula C48H54F4N6O6 and a molecular weight of 886.99 g/mol. Its IUPAC name is (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
PubChem CID160977904
Molecular FormulaC48H54F4N6O6
Molecular Weight886.99 g/mol
Exact Mass886.40
IUPAC Name(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
SMILESC[C@H](CC(=O)Cc1ccon1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C27H29F2N3O4.C21H25F2N3O2/c1-18(12-22(33)13-21-9-11-35-31-21)19-2-4-23(5-3-19)36-25-8-10-32(16-25)26-7-6-24(15-30-26)34-17-20-14-27(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/h2-7,9,11,15,18,20,25H,8,10,12-14,16-17H2,1H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t18-,20?,25?;14-,16?,19?/m10/s1
InChIKeySZCROORJXDKSCM-ZYBAGVTQSA-N
XLogP8.86
TPSA138.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.99
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

N-[5-[(3R)-3-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]butanoyl]-4-methyl-1,3-thiazol-2-yl]acetamide;(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine
CID 157872670
(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
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
(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
(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
CID 160740025

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
The IUPAC name of (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one (CID 160977904) is (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one.
What is the SMILES notation for (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
The canonical SMILES for (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one is C[C@H](CC(=O)Cc1ccon1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.C[C@H](N)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
The InChIKey is SZCROORJXDKSCM-ZYBAGVTQSA-N. The full InChI is InChI=1S/C27H29F2N3O4.C21H25F2N3O2/c1-18(12-22(33)13-21-9-11-35-31-21)19-2-4-23(5-3-19)36-25-8-10-32(16-25)26-7-6-24(15-30-26)34-17-20-14-27(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/h2-7,9,11,15,18,20,25H,8,10,12-14,16-17H2,1H3;2-7,11,14,16,19H,8-10,12-13,24H2,1H3/t18-,20?,25?;14-,16?,19?/m10/s1.
What are the key properties of (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one has a molecular weight of 886.99 g/mol, XLogP of 8.86, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethanamine;(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one is sourced from PubChem (CID 160977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).