2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C17H25F3N4O2 — CID 131682856

IUPAC2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1cc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCC(F)(F)F)C2)cn1
InChIInChI=1S/C17H25F3N4O2/c1-2-24-8-12(6-22-24)7-23-4-3-14-13(9-23)10-26-15(14)5-16(25)21-11-17(18,19)20/h6,8,13-15H,2-5,7,9-11H2,1H3,(H,21,25)/t13-,14-,15+/m1/s1
InChIKeyGYMRLPOWXOVUII-KFWWJZLASA-N
MW374.41 g/mol
LogP1.81
Rot. Bonds6

About 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 131682856) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID131682856
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1cc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCC(F)(F)F)C2)cn1
InChIInChI=1S/C17H25F3N4O2/c1-2-24-8-12(6-22-24)7-23-4-3-14-13(9-23)10-26-15(14)5-16(25)21-11-17(18,19)20/h6,8,13-15H,2-5,7,9-11H2,1H3,(H,21,25)/t13-,14-,15+/m1/s1
InChIKeyGYMRLPOWXOVUII-KFWWJZLASA-N
XLogP1.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 131682856) is 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CCn1cc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCC(F)(F)F)C2)cn1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GYMRLPOWXOVUII-KFWWJZLASA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-2-24-8-12(6-22-24)7-23-4-3-14-13(9-23)10-26-15(14)5-16(25)21-11-17(18,19)20/h6,8,13-15H,2-5,7,9-11H2,1H3,(H,21,25)/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 374.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 131682856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).