(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)

C22H26F6N4O5S — CID 127023362

IUPAC(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)
SMILESCc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-13-16(24-12-20-13)11-22-9-14-5-4-8-23-18(14)15(10-22)21-17-6-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,19,21);2*(H,6,7)/t14-,15+,18-;;/m0../s1
InChIKeyBJSQMLQJRZCFAX-XVVQLMFUSA-N
MW572.53 g/mol
LogP4.20
Rot. Bonds4

About (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)

(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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) (PubChem CID 127023362) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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).

Molecular Properties

Compound Name(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)
PubChem CID127023362
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)
SMILESCc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-13-16(24-12-20-13)11-22-9-14-5-4-8-23-18(14)15(10-22)21-17-6-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,19,21);2*(H,6,7)/t14-,15+,18-;;/m0../s1
InChIKeyBJSQMLQJRZCFAX-XVVQLMFUSA-N
XLogP4.20
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)?
The IUPAC name of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 127023362) is (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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).
What is the SMILES notation for (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)?
The canonical SMILES for (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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) is Cc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)?
The InChIKey is BJSQMLQJRZCFAX-XVVQLMFUSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-13-16(24-12-20-13)11-22-9-14-5-4-8-23-18(14)15(10-22)21-17-6-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,19,21);2*(H,6,7)/t14-,15+,18-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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)?
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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) has a molecular weight of 572.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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) is sourced from PubChem (CID 127023362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).