N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide

C24H33F2N3O2 — CID 90127932

IUPACN-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1)C1CC1
InChIInChI=1S/C24H33F2N3O2/c1-13(14-2-3-14)24(30)28-18-6-15-10-29(11-16(15)7-18)19-9-22(27)23(31-12-19)20-8-17(25)4-5-21(20)26/h4-5,8,13-16,18-19,22-23H,2-3,6-7,9-12,27H2,1H3,(H,28,30)/t13?,15?,16?,18?,19-,22+,23-/m1/s1
InChIKeyBOIRICPKAHIMIS-GBQFTAQYSA-N
MW433.54 g/mol
LogP2.99
Rot. Bonds5

About N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide

N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide (PubChem CID 90127932) has the molecular formula C24H33F2N3O2 and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
PubChem CID90127932
Molecular FormulaC24H33F2N3O2
Molecular Weight433.54 g/mol
Exact Mass433.25
IUPAC NameN-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
SMILESCC(C(=O)NC1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1)C1CC1
InChIInChI=1S/C24H33F2N3O2/c1-13(14-2-3-14)24(30)28-18-6-15-10-29(11-16(15)7-18)19-9-22(27)23(31-12-19)20-8-17(25)4-5-21(20)26/h4-5,8,13-16,18-19,22-23H,2-3,6-7,9-12,27H2,1H3,(H,28,30)/t13?,15?,16?,18?,19-,22+,23-/m1/s1
InChIKeyBOIRICPKAHIMIS-GBQFTAQYSA-N
XLogP2.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide?
The IUPAC name of N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide (CID 90127932) is N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide.
What is the SMILES notation for N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide?
The canonical SMILES for N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide is CC(C(=O)NC1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1)C1CC1.
What is the InChIKey of N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide?
The InChIKey is BOIRICPKAHIMIS-GBQFTAQYSA-N. The full InChI is InChI=1S/C24H33F2N3O2/c1-13(14-2-3-14)24(30)28-18-6-15-10-29(11-16(15)7-18)19-9-22(27)23(31-12-19)20-8-17(25)4-5-21(20)26/h4-5,8,13-16,18-19,22-23H,2-3,6-7,9-12,27H2,1H3,(H,28,30)/t13?,15?,16?,18?,19-,22+,23-/m1/s1.
What are the key properties of N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide?
N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide has a molecular weight of 433.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide is sourced from PubChem (CID 90127932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).