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

C20H27F3N4O5 — CID 127024003

IUPAC(3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@H]3O[C@@H](C(=O)NC4CCCC4)CC[C@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-10-16(19-11-20-17)22-9-8-14-13(22)6-7-15(25-14)18(23)21-12-4-2-3-5-12;3-2(4,5)1(6)7/h10-15H,2-9H2,1H3,(H,21,23);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyBZRIWDCDVVHKMM-RFMLDLTKSA-N
MW460.45 g/mol
LogP2.30
Rot. Bonds4

About (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127024003) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127024003
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name(3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@H]3O[C@@H](C(=O)NC4CCCC4)CC[C@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-10-16(19-11-20-17)22-9-8-14-13(22)6-7-15(25-14)18(23)21-12-4-2-3-5-12;3-2(4,5)1(6)7/h10-15H,2-9H2,1H3,(H,21,23);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyBZRIWDCDVVHKMM-RFMLDLTKSA-N
XLogP2.30
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 127024003) is (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-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-cyclopentyl-1-(6-methoxypyrimidin-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@H]3O[C@@H](C(=O)NC4CCCC4)CC[C@H]32)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-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 BZRIWDCDVVHKMM-RFMLDLTKSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-10-16(19-11-20-17)22-9-8-14-13(22)6-7-15(25-14)18(23)21-12-4-2-3-5-12;3-2(4,5)1(6)7/h10-15H,2-9H2,1H3,(H,21,23);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-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-cyclopentyl-1-(6-methoxypyrimidin-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 460.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-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 127024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).