[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

C25H28F3N7O — CID 130432150

IUPAC[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESC=Nc1c(/C=C\C)cc(-c2nc3cc(C(=O)N4CC[C@@H]5CCN[C@@H]5C4)cnc3n2C)n1CC(F)(F)F
InChIInChI=1S/C25H28F3N7O/c1-4-5-16-11-20(35(21(16)29-2)14-25(26,27)28)23-32-18-10-17(12-31-22(18)33(23)3)24(36)34-9-7-15-6-8-30-19(15)13-34/h4-5,10-12,15,19,30H,2,6-9,13-14H2,1,3H3/b5-4-/t15-,19+/m0/s1
InChIKeyJUOFLHNQZGNKRY-WIXIHDJSSA-N
MW499.54 g/mol
LogP4.19
Rot. Bonds5

About [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 130432150) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID130432150
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESC=Nc1c(/C=C\C)cc(-c2nc3cc(C(=O)N4CC[C@@H]5CCN[C@@H]5C4)cnc3n2C)n1CC(F)(F)F
InChIInChI=1S/C25H28F3N7O/c1-4-5-16-11-20(35(21(16)29-2)14-25(26,27)28)23-32-18-10-17(12-31-22(18)33(23)3)24(36)34-9-7-15-6-8-30-19(15)13-34/h4-5,10-12,15,19,30H,2,6-9,13-14H2,1,3H3/b5-4-/t15-,19+/m0/s1
InChIKeyJUOFLHNQZGNKRY-WIXIHDJSSA-N
XLogP4.19
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone
CID 129230249
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 129223734
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230076
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[2-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-ethyl-7-methoxybenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230256
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone
CID 129237423
8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide
CID 166815438
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoroindol-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
CID 129223753
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]-(3,8-diazabicyclo[4.2.0]octan-3-yl)methanone
CID 129231238
[(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703069
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl(furan-3-yl)methanone
CID 68602223
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
CID 129230181
[(8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
CID 166764269

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (CID 130432150) is [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is C=Nc1c(/C=C\C)cc(-c2nc3cc(C(=O)N4CC[C@@H]5CCN[C@@H]5C4)cnc3n2C)n1CC(F)(F)F.
What is the InChIKey of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is JUOFLHNQZGNKRY-WIXIHDJSSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-4-5-16-11-20(35(21(16)29-2)14-25(26,27)28)23-32-18-10-17(12-31-22(18)33(23)3)24(36)34-9-7-15-6-8-30-19(15)13-34/h4-5,10-12,15,19,30H,2,6-9,13-14H2,1,3H3/b5-4-/t15-,19+/m0/s1.
What are the key properties of [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 499.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[3-methyl-2-[5-(methylideneamino)-4-[(Z)-prop-1-enyl]-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 130432150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).