2-cyclopropyl-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

C21H26F3N5O3 — CID 118744044

IUPAC2-cyclopropyl-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
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(C(=O)CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-3-6-17-14-23(18(25)13-16-4-5-16)10-9-22(19(17)21-15)11-12-24-8-2-7-20-24;3-2(4,5)1(6)7/h2-3,6-8,16H,4-5,9-14H2,1H3;(H,6,7)
InChIKeyKYRUSRKTNORINR-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.87
Rot. Bonds5

About 2-cyclopropyl-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-cyclopropyl-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 118744044) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-cyclopropyl-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-cyclopropyl-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 CID118744044
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name2-cyclopropyl-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
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(C(=O)CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-3-6-17-14-23(18(25)13-16-4-5-16)10-9-22(19(17)21-15)11-12-24-8-2-7-20-24;3-2(4,5)1(6)7/h2-3,6-8,16H,4-5,9-14H2,1H3;(H,6,7)
InChIKeyKYRUSRKTNORINR-UHFFFAOYSA-N
XLogP2.87
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-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-cyclopropyl-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 118744044) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 Cc1ccc2c(n1)N(CCn1cccn1)CCN(C(=O)CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-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 KYRUSRKTNORINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.C2HF3O2/c1-15-3-6-17-14-23(18(25)13-16-4-5-16)10-9-22(19(17)21-15)11-12-24-8-2-7-20-24;3-2(4,5)1(6)7/h2-3,6-8,16H,4-5,9-14H2,1H3;(H,6,7).
What are the key properties of 2-cyclopropyl-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-cyclopropyl-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 453.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 118744044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).