(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

C21H20F4N6O3 — CID 155831137

IUPAC(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(F)c1)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C19H19FN6O.C2HF3O2/c20-16-4-1-3-15(9-16)18(27)25-11-14(10-23-19-21-6-2-7-22-19)12-26-17(13-25)5-8-24-26;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H,21,22,23);(H,6,7)
InChIKeyIDGKGSUEOOPLHC-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.83
Rot. Bonds4

About (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831137) has the molecular formula C21H20F4N6O3 and a molecular weight of 480.42 g/mol. Its IUPAC name is (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155831137
Molecular FormulaC21H20F4N6O3
Molecular Weight480.42 g/mol
Exact Mass480.15
IUPAC Name(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(F)c1)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C19H19FN6O.C2HF3O2/c20-16-4-1-3-15(9-16)18(27)25-11-14(10-23-19-21-6-2-7-22-19)12-26-17(13-25)5-8-24-26;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H,21,22,23);(H,6,7)
InChIKeyIDGKGSUEOOPLHC-UHFFFAOYSA-N
XLogP2.83
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155831137) is (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(F)c1)N1Cc2ccnn2CC(CNc2ncccn2)C1.
What is the InChIKey of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IDGKGSUEOOPLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O.C2HF3O2/c20-16-4-1-3-15(9-16)18(27)25-11-14(10-23-19-21-6-2-7-22-19)12-26-17(13-25)5-8-24-26;3-2(4,5)1(6)7/h1-9,14H,10-13H2,(H,21,22,23);(H,6,7).
What are the key properties of (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
(3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).