N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide

C17H18F3N3O2S — CID 172674045

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cc2sccc2nc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)15-10(5-14-11(22-15)1-2-26-14)16(25)23-12-3-8-6-21-7-9(8)4-13(12)24/h1-2,5,8-9,12-13,21,24H,3-4,6-7H2,(H,23,25)/t8-,9+,12-,13-/m0/s1
InChIKeyONZIIXMULIKAGF-FQPOAREZSA-N
MW385.41 g/mol
LogP2.40
Rot. Bonds2

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide (PubChem CID 172674045) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide
PubChem CID172674045
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cc2sccc2nc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2S/c18-17(19,20)15-10(5-14-11(22-15)1-2-26-14)16(25)23-12-3-8-6-21-7-9(8)4-13(12)24/h1-2,5,8-9,12-13,21,24H,3-4,6-7H2,(H,23,25)/t8-,9+,12-,13-/m0/s1
InChIKeyONZIIXMULIKAGF-FQPOAREZSA-N
XLogP2.40
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide (CID 172674045) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide is O=C(N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O)c1cc2sccc2nc1C(F)(F)F.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is ONZIIXMULIKAGF-FQPOAREZSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c18-17(19,20)15-10(5-14-11(22-15)1-2-26-14)16(25)23-12-3-8-6-21-7-9(8)4-13(12)24/h1-2,5,8-9,12-13,21,24H,3-4,6-7H2,(H,23,25)/t8-,9+,12-,13-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 172674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).