1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)

C30H29F9N4O7 — CID 171696011

IUPAC1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(C2)CN(Cc2cccnc2)c2cccnc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O.3C2HF3O2/c1-29-21-8-6-19(7-9-21)15-27-13-10-24(17-27)18-28(16-20-4-2-11-25-14-20)22-5-3-12-26-23(22)24;3*3-2(4,5)1(6)7/h2-9,11-12,14H,10,13,15-18H2,1H3;3*(H,6,7)
InChIKeyMZHMTLBDVRIJIB-UHFFFAOYSA-N
MW728.57 g/mol
LogP5.55
Rot. Bonds5

About 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)

1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 171696011) has the molecular formula C30H29F9N4O7 and a molecular weight of 728.57 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID171696011
Molecular FormulaC30H29F9N4O7
Molecular Weight728.57 g/mol
Exact Mass728.19
IUPAC Name1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(C2)CN(Cc2cccnc2)c2cccnc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O.3C2HF3O2/c1-29-21-8-6-19(7-9-21)15-27-13-10-24(17-27)18-28(16-20-4-2-11-25-14-20)22-5-3-12-26-23(22)24;3*3-2(4,5)1(6)7/h2-9,11-12,14H,10,13,15-18H2,1H3;3*(H,6,7)
InChIKeyMZHMTLBDVRIJIB-UHFFFAOYSA-N
XLogP5.55
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 171692906
(5-methylfuran-2-yl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 171694567
2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155864894
(4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 155865655
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310
1'-(cyclopropylmethyl)-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131669737
2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 171689875
3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155847974
3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one
CID 131669738
3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131672280

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid) (CID 171696011) is 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCC3(C2)CN(Cc2cccnc2)c2cccnc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MZHMTLBDVRIJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.3C2HF3O2/c1-29-21-8-6-19(7-9-21)15-27-13-10-24(17-27)18-28(16-20-4-2-11-25-14-20)22-5-3-12-26-23(22)24;3*3-2(4,5)1(6)7/h2-9,11-12,14H,10,13,15-18H2,1H3;3*(H,6,7).
What are the key properties of 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)?
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 728.57 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).