1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 155826426

IUPAC1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)NCc2cnc3n2CCN(C2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-21-11-13(8-20-21)17(24)19-10-15-9-18-16-2-4-22(5-6-23(15)16)14-3-7-25-12-14;3-2(4,5)1(6)7/h8-9,11,14H,2-7,10,12H2,1H3,(H,19,24);(H,6,7)
InChIKeyRTEUPRIOZIBCAI-UHFFFAOYSA-N
MW458.44 g/mol
LogP0.83
Rot. Bonds4

About 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826426) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826426
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)NCc2cnc3n2CCN(C2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-21-11-13(8-20-21)17(24)19-10-15-9-18-16-2-4-22(5-6-23(15)16)14-3-7-25-12-14;3-2(4,5)1(6)7/h8-9,11,14H,2-7,10,12H2,1H3,(H,19,24);(H,6,7)
InChIKeyRTEUPRIOZIBCAI-UHFFFAOYSA-N
XLogP0.83
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743763
1-methyl-N-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743787
N-[(7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-1-methylpyrazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746210
1-methyl-N-[[7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyrazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746214
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155840619
N-[(7-ethyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 97415882
N-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 97415883
N-[(7-acetyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 97467225
1-methyl-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrazole-4-carboxamide
CID 97467220
N-[[7-[2-(dimethylamino)ethyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 97467222
1-methyl-N-[[7-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide
CID 97467223
1-methyl-N-[[7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide
CID 97467224

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155826426) is 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)NCc2cnc3n2CCN(C2CCOC2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RTEUPRIOZIBCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-21-11-13(8-20-21)17(24)19-10-15-9-18-16-2-4-22(5-6-23(15)16)14-3-7-25-12-14;3-2(4,5)1(6)7/h8-9,11,14H,2-7,10,12H2,1H3,(H,19,24);(H,6,7).
What are the key properties of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).