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

C23H23F6N7O5 — CID 155852398

IUPAC(6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(C(=O)N2Cc3ccnn3CC(CNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O.2C2HF3O2/c1-14-4-2-5-17(24-14)18(27)25-11-15(10-22-19-20-7-3-8-21-19)12-26-16(13-25)6-9-23-26;2*3-2(4,5)1(6)7/h2-9,15H,10-13H2,1H3,(H,20,21,22);2*(H,6,7)
InChIKeyRJVFRHWMGQGALY-UHFFFAOYSA-N
MW591.47 g/mol
LogP3.03
Rot. Bonds4

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

(6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852398) has the molecular formula C23H23F6N7O5 and a molecular weight of 591.47 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852398
Molecular FormulaC23H23F6N7O5
Molecular Weight591.47 g/mol
Exact Mass591.17
IUPAC Name(6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(C(=O)N2Cc3ccnn3CC(CNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O.2C2HF3O2/c1-14-4-2-5-17(24-14)18(27)25-11-15(10-22-19-20-7-3-8-21-19)12-26-16(13-25)6-9-23-26;2*3-2(4,5)1(6)7/h2-9,15H,10-13H2,1H3,(H,20,21,22);2*(H,6,7)
InChIKeyRJVFRHWMGQGALY-UHFFFAOYSA-N
XLogP3.03
TPSA163.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155852398) is (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(C(=O)N2Cc3ccnn3CC(CNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJVFRHWMGQGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O.2C2HF3O2/c1-14-4-2-5-17(24-14)18(27)25-11-15(10-22-19-20-7-3-8-21-19)12-26-16(13-25)6-9-23-26;2*3-2(4,5)1(6)7/h2-9,15H,10-13H2,1H3,(H,20,21,22);2*(H,6,7).
What are the key properties of (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
(6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).