(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

C22H22F3N3O4 — CID 171672927

IUPAC(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
SMILESCc1cccc(C(=O)N2CC[C@H]3[C@@H]2CCC(=O)N3c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-14-6-5-9-16(21-14)20(25)22-13-12-18-17(22)10-11-19(24)23(18)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-9,17-18H,10-13H2,1H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyNNFRADPFXBFLGQ-APTPAJQOSA-N
MW449.43 g/mol
LogP3.43
Rot. Bonds2

About (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

(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 (PubChem CID 171672927) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171672927
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(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
SMILESCc1cccc(C(=O)N2CC[C@H]3[C@@H]2CCC(=O)N3c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-14-6-5-9-16(21-14)20(25)22-13-12-18-17(22)10-11-19(24)23(18)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-9,17-18H,10-13H2,1H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyNNFRADPFXBFLGQ-APTPAJQOSA-N
XLogP3.43
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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)-1-(3-fluoropyridine-4-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97387139
(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-(2-methoxyacetyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422960
(3aS,7aS)-5-oxo-4-phenyl-N-propan-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
CID 97460952
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155829669
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
CID 124784609
(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
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824953
2-methyl-1-(6-methylpyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 79363782

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C(=O)N2CC[C@H]3[C@@H]2CCC(=O)N3c2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is NNFRADPFXBFLGQ-APTPAJQOSA-N. The full InChI is InChI=1S/C20H21N3O2.C2HF3O2/c1-14-6-5-9-16(21-14)20(25)22-13-12-18-17(22)10-11-19(24)23(18)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-9,17-18H,10-13H2,1H3;(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 449.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171672927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).