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

C18H19F3N6O4 — CID 155827332

IUPAC(3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-2-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](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c23-15(21-14-10-17-7-8-18-14)13-3-2-11-12(24-13)4-9-22(11)16-19-5-1-6-20-16;3-2(4,5)1(6)7/h1,5-8,10-13H,2-4,9H2,(H,18,21,23);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyFOSNRZWUQSXROR-GMSSCWEGSA-N
MW440.38 g/mol
LogP1.66
Rot. Bonds3

About (3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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)-N-pyrazin-2-yl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827332) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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)-N-pyrazin-2-yl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827332
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name(3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-2-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](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O2.C2HF3O2/c23-15(21-14-10-17-7-8-18-14)13-3-2-11-12(24-13)4-9-22(11)16-19-5-1-6-20-16;3-2(4,5)1(6)7/h1,5-8,10-13H,2-4,9H2,(H,18,21,23);(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyFOSNRZWUQSXROR-GMSSCWEGSA-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,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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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Launch Full Analysis

Related Compounds

(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97364953
(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365147
(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97387373
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461427
(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
[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022963
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023357
(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023556
(3aR,5R,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023668
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023669
(3aS,6S,7aS)-4-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 133142468
N-[(3S,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155848294

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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)-N-pyrazin-2-yl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155827332) is (3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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)-N-pyrazin-2-yl-1-pyrimidin-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)-N-pyrazin-2-yl-1-pyrimidin-2-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](CCN2c2ncccn2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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 FOSNRZWUQSXROR-GMSSCWEGSA-N. The full InChI is InChI=1S/C16H18N6O2.C2HF3O2/c23-15(21-14-10-17-7-8-18-14)13-3-2-11-12(24-13)4-9-22(11)16-19-5-1-6-20-16;3-2(4,5)1(6)7/h1,5-8,10-13H,2-4,9H2,(H,18,21,23);(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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)-N-pyrazin-2-yl-1-pyrimidin-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 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,5S,7aR)-N-pyrazin-2-yl-1-pyrimidin-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 155827332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).