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

C19H25F3N6O3 — CID 118744693

IUPACN-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-14(2)20-17(24)22-10-9-21(11-12-23-8-4-7-19-23)16-15(13-22)5-3-6-18-16;3-2(4,5)1(6)7/h3-8,14H,9-13H2,1-2H3,(H,20,24);(H,6,7)
InChIKeyFEXMVGOVWUSPOB-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.35
Rot. Bonds4

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

N-propan-2-yl-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 118744693) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-propan-2-yl-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-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744693
Molecular FormulaC19H25F3N6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC NameN-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.C2HF3O2/c1-14(2)20-17(24)22-10-9-21(11-12-23-8-4-7-19-23)16-15(13-22)5-3-6-18-16;3-2(4,5)1(6)7/h3-8,14H,9-13H2,1-2H3,(H,20,24);(H,6,7)
InChIKeyFEXMVGOVWUSPOB-UHFFFAOYSA-N
XLogP2.35
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-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-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118744693) is N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-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 FEXMVGOVWUSPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c1-14(2)20-17(24)22-10-9-21(11-12-23-8-4-7-19-23)16-15(13-22)5-3-6-18-16;3-2(4,5)1(6)7/h3-8,14H,9-13H2,1-2H3,(H,20,24);(H,6,7).
What are the key properties of N-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-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 442.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-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 118744693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).