(7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C25H30F9N5O7 — CID 155824937

IUPAC(7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@H]2C[C@@H]3CN(Cc4cnn(C)c4)CCN3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.3C2HF3O2/c1-15-4-3-5-17(21-15)14-25-19-8-18-12-23(6-7-24(18)13-19)11-16-9-20-22(2)10-16;3*3-2(4,5)1(6)7/h3-5,9-10,18-19H,6-8,11-14H2,1-2H3;3*(H,6,7)/t18-,19+;;;/m1.../s1
InChIKeyDMSLPAVGCNTQEX-HYEHIYQISA-N
MW683.53 g/mol
LogP3.50
Rot. Bonds5

About (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

(7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824937) has the molecular formula C25H30F9N5O7 and a molecular weight of 683.53 g/mol. Its IUPAC name is (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155824937
Molecular FormulaC25H30F9N5O7
Molecular Weight683.53 g/mol
Exact Mass683.20
IUPAC Name(7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@H]2C[C@@H]3CN(Cc4cnn(C)c4)CCN3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.3C2HF3O2/c1-15-4-3-5-17(21-15)14-25-19-8-18-12-23(6-7-24(18)13-19)11-16-9-20-22(2)10-16;3*3-2(4,5)1(6)7/h3-5,9-10,18-19H,6-8,11-14H2,1-2H3;3*(H,6,7)/t18-,19+;;;/m1.../s1
InChIKeyDMSLPAVGCNTQEX-HYEHIYQISA-N
XLogP3.50
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379171
ethyl 1-(2-pyridinylmethyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 45162865
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742913
7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
CID 118744324
7-(cyclopropylmethoxymethyl)-1-ethyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745707
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745774
N,N-dimethyl-2-[[1-methyl-6-[(6-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745834
2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746146
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
5-(2-methoxyethyl)-1-methyl-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746644
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746713
4-(ethoxymethyl)-2-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746820

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155824937) is (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CO[C@H]2C[C@@H]3CN(Cc4cnn(C)c4)CCN3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DMSLPAVGCNTQEX-HYEHIYQISA-N. The full InChI is InChI=1S/C19H27N5O.3C2HF3O2/c1-15-4-3-5-17(21-15)14-25-19-8-18-12-23(6-7-24(18)13-19)11-16-9-20-22(2)10-16;3*3-2(4,5)1(6)7/h3-5,9-10,18-19H,6-8,11-14H2,1-2H3;3*(H,6,7)/t18-,19+;;;/m1.../s1.
What are the key properties of (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).