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

C24H25F6N5O4 — CID 155850571

IUPACN-[(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2Cc3ccnn3CC(CNc3ccccn3)C2)cc1
InChIInChI=1S/C20H23N5.2C2HF3O2/c1-2-6-17(7-3-1)13-24-14-18(12-22-20-8-4-5-10-21-20)15-25-19(16-24)9-11-23-25;2*3-2(4,5)1(6)7/h1-11,18H,12-16H2,(H,21,22);2*(H,6,7)
InChIKeyDULFRHPAOVSBNI-UHFFFAOYSA-N
MW561.48 g/mol
LogP4.29
Rot. Bonds5

About N-[(5-benzyl-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-benzyl-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 155850571) has the molecular formula C24H25F6N5O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is N-[(5-benzyl-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 NameN-[(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850571
Molecular FormulaC24H25F6N5O4
Molecular Weight561.48 g/mol
Exact Mass561.18
IUPAC NameN-[(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2Cc3ccnn3CC(CNc3ccccn3)C2)cc1
InChIInChI=1S/C20H23N5.2C2HF3O2/c1-2-6-17(7-3-1)13-24-14-18(12-22-20-8-4-5-10-21-20)15-25-19(16-24)9-11-23-25;2*3-2(4,5)1(6)7/h1-11,18H,12-16H2,(H,21,22);2*(H,6,7)
InChIKeyDULFRHPAOVSBNI-UHFFFAOYSA-N
XLogP4.29
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-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-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155850571) is N-[(5-benzyl-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-benzyl-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-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2Cc3ccnn3CC(CNc3ccccn3)C2)cc1.
What is the InChIKey of N-[(5-benzyl-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 DULFRHPAOVSBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5.2C2HF3O2/c1-2-6-17(7-3-1)13-24-14-18(12-22-20-8-4-5-10-21-20)15-25-19(16-24)9-11-23-25;2*3-2(4,5)1(6)7/h1-11,18H,12-16H2,(H,21,22);2*(H,6,7).
What are the key properties of N-[(5-benzyl-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-benzyl-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 561.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-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 155850571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).