(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 127021420

IUPAC(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-22-10-12(8-20-22)11-23-7-4-14-13(23)2-3-15(25-14)17(24)21-16-9-18-5-6-19-16;3-2(4,5)1(6)7/h5-6,8-10,13-15H,2-4,7,11H2,1H3,(H,19,21,24);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyXBCGTNGBJKKQPK-QRWISWEOSA-N
MW456.43 g/mol
LogP1.60
Rot. Bonds4

About (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021420) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021420
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-22-10-12(8-20-22)11-23-7-4-14-13(23)2-3-15(25-14)17(24)21-16-9-18-5-6-19-16;3-2(4,5)1(6)7/h5-6,8-10,13-15H,2-4,7,11H2,1H3,(H,19,21,24);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyXBCGTNGBJKKQPK-QRWISWEOSA-N
XLogP1.60
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 127021420) is (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XBCGTNGBJKKQPK-QRWISWEOSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-22-10-12(8-20-22)11-23-7-4-14-13(23)2-3-15(25-14)17(24)21-16-9-18-5-6-19-16;3-2(4,5)1(6)7/h5-6,8-10,13-15H,2-4,7,11H2,1H3,(H,19,21,24);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).