(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

C20H24F6N6O5 — CID 155852327

IUPAC(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.2C2HF3O2/c1-19-8-6-17-15(19)11-21-7-5-14-13(21)3-4-16(23)22(14)12-9-18-20(2)10-12;2*3-2(4,5)1(6)7/h6,8-10,13-14H,3-5,7,11H2,1-2H3;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeyPIRSBFXCANNWII-KFWOVWKUSA-N
MW542.44 g/mol
LogP2.19
Rot. Bonds3

About (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852327) has the molecular formula C20H24F6N6O5 and a molecular weight of 542.44 g/mol. Its IUPAC name is (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852327
Molecular FormulaC20H24F6N6O5
Molecular Weight542.44 g/mol
Exact Mass542.17
IUPAC Name(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.2C2HF3O2/c1-19-8-6-17-15(19)11-21-7-5-14-13(21)3-4-16(23)22(14)12-9-18-20(2)10-12;2*3-2(4,5)1(6)7/h6,8-10,13-14H,3-5,7,11H2,1-2H3;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeyPIRSBFXCANNWII-KFWOVWKUSA-N
XLogP2.19
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155852327) is (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PIRSBFXCANNWII-KFWOVWKUSA-N. The full InChI is InChI=1S/C16H22N6O.2C2HF3O2/c1-19-8-6-17-15(19)11-21-7-5-14-13(21)3-4-16(23)22(14)12-9-18-20(2)10-12;2*3-2(4,5)1(6)7/h6,8-10,13-14H,3-5,7,11H2,1-2H3;2*(H,6,7)/t13-,14-;;/m1../s1.
What are the key properties of (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?
(3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).