N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O3 — CID 118744053

IUPACN-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(C(=O)NC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-14-3-4-15-13-23(18(25)21-16-5-6-16)10-9-22(17(15)20-14)11-12-24-8-2-7-19-24;3-2(4,5)1(6)7/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,21,25);(H,6,7)
InChIKeyUQBJWWIBJMPLEU-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.41
Rot. Bonds4

About N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744053) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744053
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC NameN-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(C(=O)NC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-14-3-4-15-13-23(18(25)21-16-5-6-16)10-9-22(17(15)20-14)11-12-24-8-2-7-19-24;3-2(4,5)1(6)7/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,21,25);(H,6,7)
InChIKeyUQBJWWIBJMPLEU-UHFFFAOYSA-N
XLogP2.41
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Khk-IN-3
CID 155385439
(R)-4-(4-((3-methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)-1H-pyrazol-3-yl)-5,6-dihydropyridine-1(2H)-carbaldehyde
CID 44250977
1-[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 44251337
US11124500, Example 30
CID 155385392
N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide
CID 155385435
US11124500, Example 29
CID 155385440
US11124500, Example 32
CID 155385457
[4-[2-Cyclopentyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-2-yl]urea
CID 69675831
US9763922, Example 27
CID 138805948
2-methyl-N-(3-methylpyridin-2-yl)-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide
CID 4865085
4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
CID 40777558
N-(5-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 45147768

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118744053) is N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc2c(n1)N(CCn1cccn1)CCN(C(=O)NC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UQBJWWIBJMPLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-14-3-4-15-13-23(18(25)21-16-5-6-16)10-9-22(17(15)20-14)11-12-24-8-2-7-19-24;3-2(4,5)1(6)7/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,21,25);(H,6,7).
What are the key properties of N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).