[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H26F3N7O3 — CID 155848100

IUPAC[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O.C2HF3O2/c26-18(23-10-1-2-11-23)24-12-15(13-25-16(14-24)5-9-22-25)4-8-21-17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,5-7,9,15H,1-2,4,8,10-14H2,(H,19,20,21);(H,6,7)
InChIKeyGEFWTMDHSOMIBO-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.46
Rot. Bonds4

About [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848100) has the molecular formula C20H26F3N7O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155848100
Molecular FormulaC20H26F3N7O3
Molecular Weight469.47 g/mol
Exact Mass469.20
IUPAC Name[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O.C2HF3O2/c26-18(23-10-1-2-11-23)24-12-15(13-25-16(14-24)5-9-22-25)4-8-21-17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,5-7,9,15H,1-2,4,8,10-14H2,(H,19,20,21);(H,6,7)
InChIKeyGEFWTMDHSOMIBO-UHFFFAOYSA-N
XLogP2.46
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155848100) is [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GEFWTMDHSOMIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O.C2HF3O2/c26-18(23-10-1-2-11-23)24-12-15(13-25-16(14-24)5-9-22-25)4-8-21-17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,5-7,9,15H,1-2,4,8,10-14H2,(H,19,20,21);(H,6,7).
What are the key properties of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).