methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 175870109

IUPACmethyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)[C@@H](N)Cc1cn2ccc(C(=O)OC)cc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-3-4-5-6-8-20-17(23)15(19)11-14-12-22-9-7-13(18(24)25-2)10-16(22)21-14;3-2(4,5)1(6)7/h7,9-10,12,15H,3-6,8,11,19H2,1-2H3,(H,20,23);(H,6,7)/t15-;/m0./s1
InChIKeyCREPLZZTMBVDRN-RSAXXLAASA-N
MW460.45 g/mol
LogP2.32
Rot. Bonds9

About methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175870109) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175870109
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Namemethyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)[C@@H](N)Cc1cn2ccc(C(=O)OC)cc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-3-4-5-6-8-20-17(23)15(19)11-14-12-22-9-7-13(18(24)25-2)10-16(22)21-14;3-2(4,5)1(6)7/h7,9-10,12,15H,3-6,8,11,19H2,1-2H3,(H,20,23);(H,6,7)/t15-;/m0./s1
InChIKeyCREPLZZTMBVDRN-RSAXXLAASA-N
XLogP2.32
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(7-bromoimidazo[1,2-a]pyridin-2-yl)-1-(hexylamino)-1-oxopropan-2-yl] carbamate
CID 175392080
methyl 2-(3-methoxypropyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 117133420
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
methyl 2-[(1-propan-2-ylpiperidin-4-yl)methyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 117133970
methyl 2-[(3-methoxyphenoxy)methyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 117256448
methyl 2-[(3-methylphenoxy)methyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 117256440
methyl 2-[2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 117135564
methyl 2-[(4-tert-butyl-2-fluoro-5-methoxyphenyl)methyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 155399381
N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid
CID 175870096
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)
CID 50917928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid (CID 175870109) is methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid is CCCCCCNC(=O)[C@@H](N)Cc1cn2ccc(C(=O)OC)cc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is CREPLZZTMBVDRN-RSAXXLAASA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-3-4-5-6-8-20-17(23)15(19)11-14-12-22-9-7-13(18(24)25-2)10-16(22)21-14;3-2(4,5)1(6)7/h7,9-10,12,15H,3-6,8,11,19H2,1-2H3,(H,20,23);(H,6,7)/t15-;/m0./s1.
What are the key properties of methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-amino-3-(hexylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175870109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).