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

C20H22F3N5O3 — CID 171695406

IUPAC(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3c2cccnc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c1-2-13-10-20-18(21-11-13)22-9-7-16-15(22)5-6-17(24)23(16)14-4-3-8-19-12-14;3-2(4,5)1(6)7/h3-4,8,10-12,15-16H,2,5-7,9H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyJIQKDGCYGQSQSG-MOGJOVFKSA-N
MW437.42 g/mol
LogP2.84
Rot. Bonds3

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

(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 171695406) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID171695406
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3c2cccnc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c1-2-13-10-20-18(21-11-13)22-9-7-16-15(22)5-6-17(24)23(16)14-4-3-8-19-12-14;3-2(4,5)1(6)7/h3-4,8,10-12,15-16H,2,5-7,9H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyJIQKDGCYGQSQSG-MOGJOVFKSA-N
XLogP2.84
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-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

(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124835905
(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 98777510
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127021826
(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
(3aS,7aS)-4-phenyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023695
(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
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124912770
(3aS,6aR)-1-(furan-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021618
2-(5-ethylpyrimidin-2-yl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155855334
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155854931
(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830891
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 171695406) is (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-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 (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is CCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3c2cccnc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JIQKDGCYGQSQSG-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H21N5O.C2HF3O2/c1-2-13-10-20-18(21-11-13)22-9-7-16-15(22)5-6-17(24)23(16)14-4-3-8-19-12-14;3-2(4,5)1(6)7/h3-4,8,10-12,15-16H,2,5-7,9H2,1H3;(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).