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

C18H23F3N4O4 — CID 155842990

IUPAC(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)CC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c1-18-10-12(9-17-18)20-14-6-7-19(13(14)4-5-15(20)21)16(22)8-11-2-3-11;3-2(4,5)1(6)7/h9-11,13-14H,2-8H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyLBLMPBVTIDKJIZ-DTPOWOMPSA-N
MW416.40 g/mol
LogP1.95
Rot. Bonds3

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

(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155842990) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155842990
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)CC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c1-18-10-12(9-17-18)20-14-6-7-19(13(14)4-5-15(20)21)16(22)8-11-2-3-11;3-2(4,5)1(6)7/h9-11,13-14H,2-8H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyLBLMPBVTIDKJIZ-DTPOWOMPSA-N
XLogP1.95
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aS,7aS)-1-(2-methylpropyl)-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 155830724
(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862661
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021565
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171697296
(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379366
(3aR,7aR)-1-methyl-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124815421
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-(6-methylpyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124521545
4-[4-(1-methylpyrazol-4-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobutanoic acid
CID 131661146
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
(3aS,7aS)-1-(6-methylpyridine-2-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171672927
(3aS,7aS)-5-oxo-N-propan-2-yl-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155843095
(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024051

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155842990) is (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)CC2CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is LBLMPBVTIDKJIZ-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c1-18-10-12(9-17-18)20-14-6-7-19(13(14)4-5-15(20)21)16(22)8-11-2-3-11;3-2(4,5)1(6)7/h9-11,13-14H,2-8H2,1H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).