[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate

C31H26FN5O2 — CID 90095480

IUPAC[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCc1cc(-c2ncccc2-c2ccc3ncc(C(=O)OC[C@H](N)Cc4c[nH]c5ccccc45)n3c2)ccc1F
InChIInChI=1S/C31H26FN5O2/c1-19-13-20(8-10-26(19)32)30-25(6-4-12-34-30)21-9-11-29-36-16-28(37(29)17-21)31(38)39-18-23(33)14-22-15-35-27-7-3-2-5-24(22)27/h2-13,15-17,23,35H,14,18,33H2,1H3/t23-/m1/s1
InChIKeyUIJOAUMMCKZBJL-HSZRJFAPSA-N
MW519.58 g/mol
LogP5.72
Rot. Bonds7

About [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate

[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 90095480) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID90095480
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCc1cc(-c2ncccc2-c2ccc3ncc(C(=O)OC[C@H](N)Cc4c[nH]c5ccccc45)n3c2)ccc1F
InChIInChI=1S/C31H26FN5O2/c1-19-13-20(8-10-26(19)32)30-25(6-4-12-34-30)21-9-11-29-36-16-28(37(29)17-21)31(38)39-18-23(33)14-22-15-35-27-7-3-2-5-24(22)27/h2-13,15-17,23,35H,14,18,33H2,1H3/t23-/m1/s1
InChIKeyUIJOAUMMCKZBJL-HSZRJFAPSA-N
XLogP5.72
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9884868, Example 274C''
CID 122510556
methyl 3-(acetylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162694
Ethyl 3-{[(2-phenylimidazo[1,2-a]pyridin-3-yl)carbamoyl]amino} imidazo[1,2-a]pyridine-2-carboxylate
CID 117967532
US11673894, Ex. No. 11
CID 139508836
1H-Imidazole-4-carboxylic acid, 1-(((8-beta)-6-methylergolin-8-yl)methyl)-, ethyl ester
CID 3074672
1H-Imidazole-5-carboxylic acid, 1-(((8-beta)-6-methylergolin-8-yl)methyl)-, ethyl ester
CID 3074673
benzyl 1-[2-[[(2S)-3-imidazol-1-yl-1-oxo-1-phenylmethoxypropan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865838
Methyl 4-[(4-fluorophenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
CID 118737030
methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965009
methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965110
methyl 1-[2-(1H-indol-3-yl)ethyl]-5-[(1-isopropyl-4-piperidinyl)amino]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164236
1H-indazol-7-ylmethyl 6-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 91646534

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate (CID 90095480) is [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate is Cc1cc(-c2ncccc2-c2ccc3ncc(C(=O)OC[C@H](N)Cc4c[nH]c5ccccc45)n3c2)ccc1F.
What is the InChIKey of [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is UIJOAUMMCKZBJL-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-19-13-20(8-10-26(19)32)30-25(6-4-12-34-30)21-9-11-29-36-16-28(37(29)17-21)31(38)39-18-23(33)14-22-15-35-27-7-3-2-5-24(22)27/h2-13,15-17,23,35H,14,18,33H2,1H3/t23-/m1/s1.
What are the key properties of [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate?
[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 90095480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).