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

C17H20F4N4O4 — CID 127021916

IUPAC(3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19FN4O2.C2HF3O2/c16-9-7-17-15(18-8-9)20-6-5-12-11(20)3-4-13(22-12)14(21)19-10-1-2-10;3-2(4,5)1(6)7/h7-8,10-13H,1-6H2,(H,19,21);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyNBTRTEOGCOYBEC-NLPVPVDASA-N
MW420.36 g/mol
LogP1.65
Rot. Bonds3

About (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-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-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021916) has the molecular formula C17H20F4N4O4 and a molecular weight of 420.36 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021916
Molecular FormulaC17H20F4N4O4
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name(3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19FN4O2.C2HF3O2/c16-9-7-17-15(18-8-9)20-6-5-12-11(20)3-4-13(22-12)14(21)19-10-1-2-10;3-2(4,5)1(6)7/h7-8,10-13H,1-6H2,(H,19,21);(H,6,7)/t11-,12-,13-;/m1./s1
InChIKeyNBTRTEOGCOYBEC-NLPVPVDASA-N
XLogP1.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 127021916) is (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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 NBTRTEOGCOYBEC-NLPVPVDASA-N. The full InChI is InChI=1S/C15H19FN4O2.C2HF3O2/c16-9-7-17-15(18-8-9)20-6-5-12-11(20)3-4-13(22-12)14(21)19-10-1-2-10;3-2(4,5)1(6)7/h7-8,10-13H,1-6H2,(H,19,21);(H,6,7)/t11-,12-,13-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-2-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-cyclopropyl-1-(5-fluoropyrimidin-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 420.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-cyclopropyl-1-(5-fluoropyrimidin-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 127021916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).