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

C17H21FN6O2 — CID 124785828

IUPAC2-[[(7R)-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(CO[C@@H]1CN(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/t15-/m1/s1
InChIKeyKMKNFZWQVWDVOS-OAHLLOKOSA-N
MW360.39 g/mol
LogP0.84
Rot. Bonds4

About 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

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 (PubChem CID 124785828) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(7R)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID124785828
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name2-[[(7R)-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(CO[C@@H]1CN(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/t15-/m1/s1
InChIKeyKMKNFZWQVWDVOS-OAHLLOKOSA-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-[[(7R)-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-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785823
2-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133142494
2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97419976
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421443
N-[[(7S)-5-(2-cyclopentyloxyacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782882
2-[[(4R)-2-(cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124786778
(7R)-5-(5-fluoropyrimidin-2-yl)-N-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 124782287
1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone
CID 131694281
2-[[(4S)-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124831251
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
cyclopent-3-en-1-yl-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463557
[(2R)-4-(5-fluoropyrimidin-2-yl)piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95721720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CO[C@@H]1CN(c2ncc(F)cn2)Cc2ccnn2C1)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is KMKNFZWQVWDVOS-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of 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?
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 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-[[(7R)-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 124785828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).