(2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N5O3 — CID 118744690

IUPAC(2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(C(=O)c2ccnn2-c2ccc3ccccn23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c1-20-10-4-11-21(14-13-20)18(24)16-8-9-19-23(16)17-7-6-15-5-2-3-12-22(15)17;3-2(4,5)1(6)7/h2-3,5-9,12H,4,10-11,13-14H2,1H3;(H,6,7)
InChIKeyPNQIRNCUTHLZFP-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.54
Rot. Bonds2

About (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid

(2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744690) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744690
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name(2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(C(=O)c2ccnn2-c2ccc3ccccn23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c1-20-10-4-11-21(14-13-20)18(24)16-8-9-19-23(16)17-7-6-15-5-2-3-12-22(15)17;3-2(4,5)1(6)7/h2-3,5-9,12H,4,10-11,13-14H2,1H3;(H,6,7)
InChIKeyPNQIRNCUTHLZFP-UHFFFAOYSA-N
XLogP2.54
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744690) is (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCCN(C(=O)c2ccnn2-c2ccc3ccccn23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PNQIRNCUTHLZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C2HF3O2/c1-20-10-4-11-21(14-13-20)18(24)16-8-9-19-23(16)17-7-6-15-5-2-3-12-22(15)17;3-2(4,5)1(6)7/h2-3,5-9,12H,4,10-11,13-14H2,1H3;(H,6,7).
What are the key properties of (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid?
(2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-indolizin-3-ylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).