[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C25H25F6N3O5 — CID 118304046

IUPAC[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)N1Cc2cccnc2C1
InChIInChI=1S/C21H23N3O.2C2HF3O2/c25-21(24-12-17-2-1-9-22-20(17)13-24)16-7-5-15(6-8-16)18-10-19(18)23-11-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5-9,14,18-19,23H,3-4,10-13H2;2*(H,6,7)/t18-,19+;;/m0../s1
InChIKeyFCJZOZBUURAIRC-DPSPSOFVSA-N
MW561.48 g/mol
LogP4.36
Rot. Bonds5

About [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118304046) has the molecular formula C25H25F6N3O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118304046
Molecular FormulaC25H25F6N3O5
Molecular Weight561.48 g/mol
Exact Mass561.17
IUPAC Name[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)N1Cc2cccnc2C1
InChIInChI=1S/C21H23N3O.2C2HF3O2/c25-21(24-12-17-2-1-9-22-20(17)13-24)16-7-5-15(6-8-16)18-10-19(18)23-11-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5-9,14,18-19,23H,3-4,10-13H2;2*(H,6,7)/t18-,19+;;/m0../s1
InChIKeyFCJZOZBUURAIRC-DPSPSOFVSA-N
XLogP4.36
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118304046) is [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)N1Cc2cccnc2C1.
What is the InChIKey of [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FCJZOZBUURAIRC-DPSPSOFVSA-N. The full InChI is InChI=1S/C21H23N3O.2C2HF3O2/c25-21(24-12-17-2-1-9-22-20(17)13-24)16-7-5-15(6-8-16)18-10-19(18)23-11-14-3-4-14;2*3-2(4,5)1(6)7/h1-2,5-9,14,18-19,23H,3-4,10-13H2;2*(H,6,7)/t18-,19+;;/m0../s1.
What are the key properties of [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118304046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).