(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone

C23H23F2N3O2S — CID 175578650

IUPAC(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone
SMILESNC1CCC2CN(C(=O)c3ccc(COc4ccnc5sccc45)c(C(F)F)c3)CC12
InChIInChI=1S/C23H23F2N3O2S/c24-21(25)17-9-13(23(29)28-10-14-3-4-19(26)18(14)11-28)1-2-15(17)12-30-20-5-7-27-22-16(20)6-8-31-22/h1-2,5-9,14,18-19,21H,3-4,10-12,26H2
InChIKeyFHGJWKVMECKKRI-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.62
Rot. Bonds5

About (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone

(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone (PubChem CID 175578650) has the molecular formula C23H23F2N3O2S and a molecular weight of 443.52 g/mol. Its IUPAC name is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone
PubChem CID175578650
Molecular FormulaC23H23F2N3O2S
Molecular Weight443.52 g/mol
Exact Mass443.15
IUPAC Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone
SMILESNC1CCC2CN(C(=O)c3ccc(COc4ccnc5sccc45)c(C(F)F)c3)CC12
InChIInChI=1S/C23H23F2N3O2S/c24-21(25)17-9-13(23(29)28-10-14-3-4-19(26)18(14)11-28)1-2-15(17)12-30-20-5-7-27-22-16(20)6-8-31-22/h1-2,5-9,14,18-19,21H,3-4,10-12,26H2
InChIKeyFHGJWKVMECKKRI-UHFFFAOYSA-N
XLogP4.62
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone?
The IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone (CID 175578650) is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone.
What is the SMILES notation for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone?
The canonical SMILES for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone is NC1CCC2CN(C(=O)c3ccc(COc4ccnc5sccc45)c(C(F)F)c3)CC12.
What is the InChIKey of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone?
The InChIKey is FHGJWKVMECKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2S/c24-21(25)17-9-13(23(29)28-10-14-3-4-19(26)18(14)11-28)1-2-15(17)12-30-20-5-7-27-22-16(20)6-8-31-22/h1-2,5-9,14,18-19,21H,3-4,10-12,26H2.
What are the key properties of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone?
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone has a molecular weight of 443.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(difluoromethyl)-4-(thieno[2,3-b]pyridin-4-yloxymethyl)phenyl]methanone is sourced from PubChem (CID 175578650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).