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

C19H22F3N5O4 — CID 155844774

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

N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844774) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155844774
• Molecular Formula: C19H22F3N5O4
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.16
• IUPAC Name: N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cccc1C(=O)N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N5O2.C2HF3O2/c1-21-9-2-5-14(21)16(23)20-12-11-22(17-18-7-4-8-19-17)13-6-3-10-24-15(12)13;3-2(4,5)1(6)7/h2,4-5,7-9,12-13,15H,3,6,10-11H2,1H3,(H,20,23);(H,6,7)/t12-,13-,15-;/m1./s1
• InChIKey: SNWXJQYMHXVGRP-VJKSBRAMSA-N
• XLogP: 1.61
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155844774) is N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SNWXJQYMHXVGRP-VJKSBRAMSA-N. The full InChI is InChI=1S/C17H21N5O2.C2HF3O2/c1-21-9-2-5-14(21)16(23)20-12-11-22(17-18-7-4-8-19-17)13-6-3-10-24-15(12)13;3-2(4,5)1(6)7/h2,4-5,7-9,12-13,15H,3,6,10-11H2,1H3,(H,20,23);(H,6,7)/t12-,13-,15-;/m1./s1.

What are the key properties of N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).