N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O6 — CID 118746697

IUPACN-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNC(=O)C1CN(Cc2cccc(C)n2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.2C2HF3O2/c1-14-4-3-5-16(21-14)12-22-10-15(18(24)19-8-9-25-2)11-23-17(13-22)6-7-20-23;2*3-2(4,5)1(6)7/h3-7,15H,8-13H2,1-2H3,(H,19,24);2*(H,6,7)
InChIKeyKJIRMEHIPHKLRF-UHFFFAOYSA-N
MW571.48 g/mol
LogP2.25
Rot. Bonds6

About N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746697) has the molecular formula C22H27F6N5O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746697
Molecular FormulaC22H27F6N5O6
Molecular Weight571.48 g/mol
Exact Mass571.19
IUPAC NameN-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNC(=O)C1CN(Cc2cccc(C)n2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.2C2HF3O2/c1-14-4-3-5-16(21-14)12-22-10-15(18(24)19-8-9-25-2)11-23-17(13-22)6-7-20-23;2*3-2(4,5)1(6)7/h3-7,15H,8-13H2,1-2H3,(H,19,24);2*(H,6,7)
InChIKeyKJIRMEHIPHKLRF-UHFFFAOYSA-N
XLogP2.25
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746697) is N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)C1CN(Cc2cccc(C)n2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KJIRMEHIPHKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.2C2HF3O2/c1-14-4-3-5-16(21-14)12-22-10-15(18(24)19-8-9-25-2)11-23-17(13-22)6-7-20-23;2*3-2(4,5)1(6)7/h3-7,15H,8-13H2,1-2H3,(H,19,24);2*(H,6,7).
What are the key properties of N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).