[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone

C23H23F3N8O — CID 170965223

IUPAC[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESC[C@@H]1CCN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)c1nn2cccnc2c1C1=NCCC=C1
InChIInChI=1S/C23H23F3N8O/c1-15-6-10-32(18-14-29-17(13-30-18)23(24,25)26)11-12-33(15)22(35)20-19(16-5-2-3-7-27-16)21-28-8-4-9-34(21)31-20/h2,4-5,8-9,13-15H,3,6-7,10-12H2,1H3/t15-/m1/s1
InChIKeyJSZVUXSUAQOFGM-OAHLLOKOSA-N
MW484.49 g/mol
LogP3.03
Rot. Bonds3

About [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone

[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 170965223) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID170965223
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESC[C@@H]1CCN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)c1nn2cccnc2c1C1=NCCC=C1
InChIInChI=1S/C23H23F3N8O/c1-15-6-10-32(18-14-29-17(13-30-18)23(24,25)26)11-12-33(15)22(35)20-19(16-5-2-3-7-27-16)21-28-8-4-9-34(21)31-20/h2,4-5,8-9,13-15H,3,6-7,10-12H2,1H3/t15-/m1/s1
InChIKeyJSZVUXSUAQOFGM-OAHLLOKOSA-N
XLogP3.03
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[(7R)-4-(5-methoxy-2-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-(3-phenylpyrazolo[1,5-a]pyridin-2-yl)methanone
CID 170965323
[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-pyridin-2-ylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 170965321
3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
CID 174195739
(E)-3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
CID 170965343
N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-amine;hydrochloride
CID 161351498
5-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122054778
(E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one
CID 170965307
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90405686
(7-methyl-4-quinolin-2-yl-1,4-diazepan-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 24815216
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(triazol-2-yl)phenyl]methanone
CID 142761873

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone (CID 170965223) is [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone is C[C@@H]1CCN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)c1nn2cccnc2c1C1=NCCC=C1.
What is the InChIKey of [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JSZVUXSUAQOFGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-15-6-10-32(18-14-29-17(13-30-18)23(24,25)26)11-12-33(15)22(35)20-19(16-5-2-3-7-27-16)21-28-8-4-9-34(21)31-20/h2,4-5,8-9,13-15H,3,6-7,10-12H2,1H3/t15-/m1/s1.
What are the key properties of [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone?
[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 484.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 170965223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).