2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C17H21FN6O2 — CID 133142807

IUPAC2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC1CN(c2ncc(F)cn2)Cc2ccnn2C1)N1CCCC1
InChIInChI=1S/C17H21FN6O2/c18-13-7-19-17(20-8-13)23-9-14-3-4-21-24(14)11-15(10-23)26-12-16(25)22-5-1-2-6-22/h3-4,7-8,15H,1-2,5-6,9-12H2
InChIKeyKMKNFZWQVWDVOS-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.84
Rot. Bonds4

About 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 133142807) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID133142807
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC1CN(c2ncc(F)cn2)Cc2ccnn2C1)N1CCCC1
InChIInChI=1S/C17H21FN6O2/c18-13-7-19-17(20-8-13)23-9-14-3-4-21-24(14)11-15(10-23)26-12-16(25)22-5-1-2-6-22/h3-4,7-8,15H,1-2,5-6,9-12H2
InChIKeyKMKNFZWQVWDVOS-UHFFFAOYSA-N
XLogP0.84
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide
CID 134076165
N-[[5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
CID 70726146
1-[2-(1,4-Dimethylimidazol-2-yl)morpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110105326
2-[[(7S)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785827
2-[[(7R)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785828
1-[(2R)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 124968211
1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 124968212
2-[[5-(5-fluoropyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 133141297
2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-N,N-dimethylacetamide
CID 133141723
5-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 134078720
2-Cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155839461
2-Ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155840033

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 133142807) is 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is O=C(COC1CN(c2ncc(F)cn2)Cc2ccnn2C1)N1CCCC1.
What is the InChIKey of 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is KMKNFZWQVWDVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2/c18-13-7-19-17(20-8-13)23-9-14-3-4-21-24(14)11-15(10-23)26-12-16(25)22-5-1-2-6-22/h3-4,7-8,15H,1-2,5-6,9-12H2.
What are the key properties of 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 360.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 133142807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).