(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone

C23H23F3N4O2S — CID 175578626

IUPAC(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone
SMILESCc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)c(C(F)(F)F)c2)c2ccsc2n1
InChIInChI=1S/C23H23F3N4O2S/c1-12-28-20(16-6-7-33-21(16)29-12)32-11-13-2-4-15(18(8-13)23(24,25)26)22(31)30-9-14-3-5-19(27)17(14)10-30/h2,4,6-8,14,17,19H,3,5,9-11,27H2,1H3
InChIKeyIHKJODJSZRINOI-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.41
Rot. Bonds4

About (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone

(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone (PubChem CID 175578626) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone
PubChem CID175578626
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone
SMILESCc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)c(C(F)(F)F)c2)c2ccsc2n1
InChIInChI=1S/C23H23F3N4O2S/c1-12-28-20(16-6-7-33-21(16)29-12)32-11-13-2-4-15(18(8-13)23(24,25)26)22(31)30-9-14-3-5-19(27)17(14)10-30/h2,4,6-8,14,17,19H,3,5,9-11,27H2,1H3
InChIKeyIHKJODJSZRINOI-UHFFFAOYSA-N
XLogP4.41
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

CID 168157913
CID 168157913
CID 175578650
CID 175578650
CID 175578694
CID 175578694
CID 171784120
CID 171784120
CID 171784125
CID 171784125
CID 171784130
CID 171784130
CID 171784131
CID 171784131
CID 171784133
CID 171784133
CID 171784142
CID 171784142
CID 171784144
CID 171784144
CID 171784145
CID 171784145
CID 171784148
CID 171784148

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone (CID 175578626) is (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone is Cc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)c(C(F)(F)F)c2)c2ccsc2n1.
What is the InChIKey of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is IHKJODJSZRINOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-12-28-20(16-6-7-33-21(16)29-12)32-11-13-2-4-15(18(8-13)23(24,25)26)22(31)30-9-14-3-5-19(27)17(14)10-30/h2,4,6-8,14,17,19H,3,5,9-11,27H2,1H3.
What are the key properties of (4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone?
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 476.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 175578626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).