[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone

C22H26FN7O3 — CID 171675111

IUPAC[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
SMILESO=C(c1cc2n(n1)CCCN(C(=O)c1cnn3cccnc13)C2)N1CCCC(F)(CO)CC1
InChIInChI=1S/C22H26FN7O3/c23-22(15-31)4-1-7-27(11-5-22)21(33)18-12-16-14-28(8-3-10-29(16)26-18)20(32)17-13-25-30-9-2-6-24-19(17)30/h2,6,9,12-13,31H,1,3-5,7-8,10-11,14-15H2
InChIKeyGXLCTDVGQSGKNP-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.30
Rot. Bonds3

About [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone

[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone (PubChem CID 171675111) has the molecular formula C22H26FN7O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
PubChem CID171675111
Molecular FormulaC22H26FN7O3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
SMILESO=C(c1cc2n(n1)CCCN(C(=O)c1cnn3cccnc13)C2)N1CCCC(F)(CO)CC1
InChIInChI=1S/C22H26FN7O3/c23-22(15-31)4-1-7-27(11-5-22)21(33)18-12-16-14-28(8-3-10-29(16)26-18)20(32)17-13-25-30-9-2-6-24-19(17)30/h2,6,9,12-13,31H,1,3-5,7-8,10-11,14-15H2
InChIKeyGXLCTDVGQSGKNP-UHFFFAOYSA-N
XLogP1.30
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259369
3-[[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)azepan-4-yl]methyl]-1,1-dimethylurea
CID 56902110
[3-(fluoromethyl)azetidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 121188842
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 138998943
(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 95857145
[5-(4-aminopyridine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50951583
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110097965
[(3S,5R)-3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97395204
pyrazolo[1,5-a]pyrimidin-3-yl(spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl)methanone
CID 127918005
[(3R,5S)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97397213
2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 50955834
N-(2-hydroxyethyl)-5-(pyrazolo[1,5-a]pyridine-3-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 50983616

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone (CID 171675111) is [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone is O=C(c1cc2n(n1)CCCN(C(=O)c1cnn3cccnc13)C2)N1CCCC(F)(CO)CC1.
What is the InChIKey of [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
The InChIKey is GXLCTDVGQSGKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3/c23-22(15-31)4-1-7-27(11-5-22)21(33)18-12-16-14-28(8-3-10-29(16)26-18)20(32)17-13-25-30-9-2-6-24-19(17)30/h2,6,9,12-13,31H,1,3-5,7-8,10-11,14-15H2.
What are the key properties of [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
[4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone has a molecular weight of 455.49 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-(hydroxymethyl)azepan-1-yl]-[5-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 171675111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).