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

C21H28F3N7O3 — CID 155842725

IUPAC2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CN1Cc2ccnn2CC(CCNc2ncccn2)C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O.C2HF3O2/c27-18(25-10-1-2-11-25)15-24-12-16(13-26-17(14-24)5-9-23-26)4-8-22-19-20-6-3-7-21-19;3-2(4,5)1(6)7/h3,5-7,9,16H,1-2,4,8,10-15H2,(H,20,21,22);(H,6,7)
InChIKeyVFANCHYYQAIHDU-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.86
Rot. Bonds6

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

2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842725) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155842725
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CN1Cc2ccnn2CC(CCNc2ncccn2)C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O.C2HF3O2/c27-18(25-10-1-2-11-25)15-24-12-16(13-26-17(14-24)5-9-23-26)4-8-22-19-20-6-3-7-21-19;3-2(4,5)1(6)7/h3,5-7,9,16H,1-2,4,8,10-15H2,(H,20,21,22);(H,6,7)
InChIKeyVFANCHYYQAIHDU-UHFFFAOYSA-N
XLogP1.86
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155842725) is 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CN1Cc2ccnn2CC(CCNc2ncccn2)C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VFANCHYYQAIHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O.C2HF3O2/c27-18(25-10-1-2-11-25)15-24-12-16(13-26-17(14-24)5-9-23-26)4-8-22-19-20-6-3-7-21-19;3-2(4,5)1(6)7/h3,5-7,9,16H,1-2,4,8,10-15H2,(H,20,21,22);(H,6,7).
What are the key properties of 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 483.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).