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

C18H19F3N6O4 — CID 155848513

IUPAC(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnccn1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c23-16(21-14-9-17-6-7-19-14)13-2-1-11-12(24-13)4-8-22(11)15-3-5-18-10-20-15;3-2(4,5)1(6)7/h3,5-7,9-13H,1-2,4,8H2,(H,19,21,23);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyNTUIMEMKBVMIKD-NLPVPVDASA-N
MW440.38 g/mol
LogP1.66
Rot. Bonds3

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

(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155848513) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-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,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155848513
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnccn1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c23-16(21-14-9-17-6-7-19-14)13-2-1-11-12(24-13)4-8-22(11)15-3-5-18-10-20-15;3-2(4,5)1(6)7/h3,5-7,9-13H,1-2,4,8H2,(H,19,21,23);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyNTUIMEMKBVMIKD-NLPVPVDASA-N
XLogP1.66
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-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,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155848513) is (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-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,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-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,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cnccn1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NTUIMEMKBVMIKD-NLPVPVDASA-N. The full InChI is InChI=1S/C16H18N6O2.C2HF3O2/c23-16(21-14-9-17-6-7-19-14)13-2-1-11-12(24-13)4-8-22(11)15-3-5-18-10-20-15;3-2(4,5)1(6)7/h3,5-7,9-13H,1-2,4,8H2,(H,19,21,23);(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-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 440.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-pyrazin-2-yl-1-pyrimidin-4-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 155848513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).