(3aR,5R,7aR)-N-cyclopentyl-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

C19H24F4N4O4 — CID 127022774

IUPAC(3aR,5R,7aR)-N-cyclopentyl-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(NC1CCCC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O2.C2HF3O2/c18-11-9-19-17(20-10-11)22-8-7-14-13(22)5-6-15(24-14)16(23)21-12-3-1-2-4-12;3-2(4,5)1(6)7/h9-10,12-15H,1-8H2,(H,21,23);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyNNYTUUAKWISWQT-RFMLDLTKSA-N
MW448.42 g/mol
LogP2.43
Rot. Bonds3

About (3aR,5R,7aR)-N-cyclopentyl-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-cyclopentyl-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 127022774) has the molecular formula C19H24F4N4O4 and a molecular weight of 448.42 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-cyclopentyl-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-cyclopentyl-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 CID127022774
Molecular FormulaC19H24F4N4O4
Molecular Weight448.42 g/mol
Exact Mass448.17
IUPAC Name(3aR,5R,7aR)-N-cyclopentyl-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(NC1CCCC1)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN4O2.C2HF3O2/c18-11-9-19-17(20-10-11)22-8-7-14-13(22)5-6-15(24-14)16(23)21-12-3-1-2-4-12;3-2(4,5)1(6)7/h9-10,12-15H,1-8H2,(H,21,23);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyNNYTUUAKWISWQT-RFMLDLTKSA-N
XLogP2.43
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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 127022774) is (3aR,5R,7aR)-N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(NC1CCCC1)[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-cyclopentyl-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 NNYTUUAKWISWQT-RFMLDLTKSA-N. The full InChI is InChI=1S/C17H23FN4O2.C2HF3O2/c18-11-9-19-17(20-10-11)22-8-7-14-13(22)5-6-15(24-14)16(23)21-12-3-1-2-4-12;3-2(4,5)1(6)7/h9-10,12-15H,1-8H2,(H,21,23);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-cyclopentyl-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-cyclopentyl-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 448.42 g/mol, XLogP of 2.43, 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-cyclopentyl-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 127022774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).