N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H24F6N6O4S — CID 155856094

About N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856094) has the molecular formula C22H24F6N6O4S and a molecular weight of 582.53 g/mol. Its IUPAC name is N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856094
• Molecular Formula: C22H24F6N6O4S
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.15
• IUPAC Name: N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1Cc2ccnn2CC(CNc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N6S.2C2HF3O2/c1-14-17(25-13-21-14)12-23-9-15(8-20-18-4-2-3-6-19-18)10-24-16(11-23)5-7-22-24;2*3-2(4,5)1(6)7/h2-7,13,15H,8-12H2,1H3,(H,19,20);2*(H,6,7)
• InChIKey: MFAQPBPYCHEUIS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 133.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155856094) is N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1Cc2ccnn2CC(CNc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MFAQPBPYCHEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S.2C2HF3O2/c1-14-17(25-13-21-14)12-23-9-15(8-20-18-4-2-3-6-19-18)10-24-16(11-23)5-7-22-24;2*3-2(4,5)1(6)7/h2-7,13,15H,8-12H2,1H3,(H,19,20);2*(H,6,7).

What are the key properties of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).