(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C21H32F6N4O5 — CID 155824088

IUPAC(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-4-21(5-2)16-13-20(11-14-9-18-19(3)10-14)12-15-7-6-8-22-17(15)16;2*3-2(4,5)1(6)7/h9-10,15-17H,4-8,11-13H2,1-3H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1
InChIKeyAYAYXGLQTCJQOS-ZKSXZVJESA-N
MW534.50 g/mol
LogP3.01
Rot. Bonds5

About (4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824088) has the molecular formula C21H32F6N4O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is (4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824088
Molecular FormulaC21H32F6N4O5
Molecular Weight534.50 g/mol
Exact Mass534.23
IUPAC Name(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-4-21(5-2)16-13-20(11-14-9-18-19(3)10-14)12-15-7-6-8-22-17(15)16;2*3-2(4,5)1(6)7/h9-10,15-17H,4-8,11-13H2,1-3H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1
InChIKeyAYAYXGLQTCJQOS-ZKSXZVJESA-N
XLogP3.01
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155824088) is (4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)[C@@H]1CN(Cc2cnn(C)c2)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)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AYAYXGLQTCJQOS-ZKSXZVJESA-N. The full InChI is InChI=1S/C17H30N4O.2C2HF3O2/c1-4-21(5-2)16-13-20(11-14-9-18-19(3)10-14)12-15-7-6-8-22-17(15)16;2*3-2(4,5)1(6)7/h9-10,15-17H,4-8,11-13H2,1-3H3;2*(H,6,7)/t15-,16+,17-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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 534.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-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 155824088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).