[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid

C21H26F3N5O5 — CID 155847805

IUPAC[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnn2cccnc12)N1CCOC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C19H25N5O3.C2HF3O2/c25-18(16-10-21-24-5-1-4-20-17(16)24)23-7-9-27-19(13-23)12-22(6-8-26-14-19)11-15-2-3-15;3-2(4,5)1(6)7/h1,4-5,10,15H,2-3,6-9,11-14H2;(H,6,7)
InChIKeyIKGZJJBBEZDBBO-UHFFFAOYSA-N
MW485.46 g/mol
LogP1.32
Rot. Bonds3

About [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847805) has the molecular formula C21H26F3N5O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847805
Molecular FormulaC21H26F3N5O5
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnn2cccnc12)N1CCOC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C19H25N5O3.C2HF3O2/c25-18(16-10-21-24-5-1-4-20-17(16)24)23-7-9-27-19(13-23)12-22(6-8-26-14-19)11-15-2-3-15;3-2(4,5)1(6)7/h1,4-5,10,15H,2-3,6-9,11-14H2;(H,6,7)
InChIKeyIKGZJJBBEZDBBO-UHFFFAOYSA-N
XLogP1.32
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;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 [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847805) is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnn2cccnc12)N1CCOC2(COCCN(CC3CC3)C2)C1.
What is the InChIKey of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IKGZJJBBEZDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C2HF3O2/c25-18(16-10-21-24-5-1-4-20-17(16)24)23-7-9-27-19(13-23)12-22(6-8-26-14-19)11-15-2-3-15;3-2(4,5)1(6)7/h1,4-5,10,15H,2-3,6-9,11-14H2;(H,6,7).
What are the key properties of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).