2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid

C19H24F3N5O4 — CID 118743202

IUPAC2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-14-4-5-15-12-21(16(23)13-24-2)9-8-20(17(15)19-14)10-11-22-7-3-6-18-22;3-2(4,5)1(6)7/h3-7H,8-13H2,1-2H3;(H,6,7)
InChIKeyBMMZQBPZQFVQQK-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.72
Rot. Bonds5

About 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743202) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743202
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-14-4-5-15-12-21(16(23)13-24-2)9-8-20(17(15)19-14)10-11-22-7-3-6-18-22;3-2(4,5)1(6)7/h3-7H,8-13H2,1-2H3;(H,6,7)
InChIKeyBMMZQBPZQFVQQK-UHFFFAOYSA-N
XLogP1.72
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R)-3,3,3-trifluoro-1-[(7R)-1-(5-fluoropyridin-2-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527163
(2R)-3,3,3-trifluoro-1-[(7R)-1-(3-fluoropyridin-2-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527247
1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one
CID 97469076
2-cyclopropyl-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97469191
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97469192
4-(1-Methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118744335
(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoropyridin-2-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527128
(2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoropyridin-2-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527269
2-[Methyl({5-[5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]ethanol
CID 56881402
1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742524
1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742540
8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743197

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743202) is 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BMMZQBPZQFVQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c1-14-4-5-15-12-21(16(23)13-24-2)9-8-20(17(15)19-14)10-11-22-7-3-6-18-22;3-2(4,5)1(6)7/h3-7H,8-13H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).