(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N4O5 — CID 155827997

IUPAC(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cncnc1)[C@@H]1CN(C2CCCC2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.2C2HF3O2/c1-22(11-15-9-20-14-21-10-15)18-13-23(17-6-2-3-7-17)12-16-5-4-8-24-19(16)18;2*3-2(4,5)1(6)7/h9-10,14,16-19H,2-8,11-13H2,1H3;2*(H,6,7)/t16-,18+,19-;;/m0../s1
InChIKeyVHGMXOKVPJPBQC-XFFDLPHBSA-N
MW558.52 g/mol
LogP3.60
Rot. Bonds4

About (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827997) has the molecular formula C23H32F6N4O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827997
Molecular FormulaC23H32F6N4O5
Molecular Weight558.52 g/mol
Exact Mass558.23
IUPAC Name(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cncnc1)[C@@H]1CN(C2CCCC2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.2C2HF3O2/c1-22(11-15-9-20-14-21-10-15)18-13-23(17-6-2-3-7-17)12-16-5-4-8-24-19(16)18;2*3-2(4,5)1(6)7/h9-10,14,16-19H,2-8,11-13H2,1H3;2*(H,6,7)/t16-,18+,19-;;/m0../s1
InChIKeyVHGMXOKVPJPBQC-XFFDLPHBSA-N
XLogP3.60
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827997) is (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cncnc1)[C@@H]1CN(C2CCCC2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VHGMXOKVPJPBQC-XFFDLPHBSA-N. The full InChI is InChI=1S/C19H30N4O.2C2HF3O2/c1-22(11-15-9-20-14-21-10-15)18-13-23(17-6-2-3-7-17)12-16-5-4-8-24-19(16)18;2*3-2(4,5)1(6)7/h9-10,14,16-19H,2-8,11-13H2,1H3;2*(H,6,7)/t16-,18+,19-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).