(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C21H23F7N6O5 — CID 155827208

IUPAC(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N[C@@H]2CN(c3ncc(F)cn3)C[C@@H]3CCCO[C@@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN6O.2C2HF3O2/c1-11-4-5-15(23-22-11)21-14-10-24(17-19-7-13(18)8-20-17)9-12-3-2-6-25-16(12)14;2*3-2(4,5)1(6)7/h4-5,7-8,12,14,16H,2-3,6,9-10H2,1H3,(H,21,23);2*(H,6,7)/t12-,14+,16-;;/m0../s1
InChIKeyHPBABWXPGXXYET-IMKQJCKXSA-N
MW572.44 g/mol
LogP3.08
Rot. Bonds3

About (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827208) has the molecular formula C21H23F7N6O5 and a molecular weight of 572.44 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827208
Molecular FormulaC21H23F7N6O5
Molecular Weight572.44 g/mol
Exact Mass572.16
IUPAC Name(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N[C@@H]2CN(c3ncc(F)cn3)C[C@@H]3CCCO[C@@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN6O.2C2HF3O2/c1-11-4-5-15(23-22-11)21-14-10-24(17-19-7-13(18)8-20-17)9-12-3-2-6-25-16(12)14;2*3-2(4,5)1(6)7/h4-5,7-8,12,14,16H,2-3,6,9-10H2,1H3,(H,21,23);2*(H,6,7)/t12-,14+,16-;;/m0../s1
InChIKeyHPBABWXPGXXYET-IMKQJCKXSA-N
XLogP3.08
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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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Related Compounds

(4aS,8R,8aS)-6-ethylsulfonyl-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 155848709
1-[(4aS,8R,8aS)-8-[(6-methylpyridazin-3-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155828783
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide
CID 97364559
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845195
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 171694199
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847232
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834795
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155828131
[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56778579
(4aS,8R,8aS)-6-methyl-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97387591
N-[(4aS,8R,8aS)-6-(cyclopropylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827983
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840133

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827208) is (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N[C@@H]2CN(c3ncc(F)cn3)C[C@@H]3CCCO[C@@H]32)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HPBABWXPGXXYET-IMKQJCKXSA-N. The full InChI is InChI=1S/C17H21FN6O.2C2HF3O2/c1-11-4-5-15(23-22-11)21-14-10-24(17-19-7-13(18)8-20-17)9-12-3-2-6-25-16(12)14;2*3-2(4,5)1(6)7/h4-5,7-8,12,14,16H,2-3,6,9-10H2,1H3,(H,21,23);2*(H,6,7)/t12-,14+,16-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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 572.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridazin-3-yl)-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 155827208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).