[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate

C36H34FN5O4 — CID 90095211

IUPAC[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
SMILESCc1cc(-c2ncccc2-c2ccc3cnc(C(=O)OC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)n3c2)ccc1F
InChIInChI=1S/C36H34FN5O4/c1-22-16-23(12-14-30(22)37)32-29(9-7-15-38-32)24-11-13-27-19-40-33(42(27)20-24)34(43)45-21-26(41-35(44)46-36(2,3)4)17-25-18-39-31-10-6-5-8-28(25)31/h5-16,18-20,26,39H,17,21H2,1-4H3,(H,41,44)/t26-/m0/s1
InChIKeyKHRKHCWRMHLIBN-SANMLTNESA-N
MW619.70 g/mol
LogP7.28
Rot. Bonds8

About [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate

[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate (PubChem CID 90095211) has the molecular formula C36H34FN5O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
PubChem CID90095211
Molecular FormulaC36H34FN5O4
Molecular Weight619.70 g/mol
Exact Mass619.26
IUPAC Name[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
SMILESCc1cc(-c2ncccc2-c2ccc3cnc(C(=O)OC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)n3c2)ccc1F
InChIInChI=1S/C36H34FN5O4/c1-22-16-23(12-14-30(22)37)32-29(9-7-15-38-32)24-11-13-27-19-40-33(42(27)20-24)34(43)45-21-26(41-35(44)46-36(2,3)4)17-25-18-39-31-10-6-5-8-28(25)31/h5-16,18-20,26,39H,17,21H2,1-4H3,(H,41,44)/t26-/m0/s1
InChIKeyKHRKHCWRMHLIBN-SANMLTNESA-N
XLogP7.28
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate (CID 90095211) is [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate is Cc1cc(-c2ncccc2-c2ccc3cnc(C(=O)OC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)n3c2)ccc1F.
What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
The InChIKey is KHRKHCWRMHLIBN-SANMLTNESA-N. The full InChI is InChI=1S/C36H34FN5O4/c1-22-16-23(12-14-30(22)37)32-29(9-7-15-38-32)24-11-13-27-19-40-33(42(27)20-24)34(43)45-21-26(41-35(44)46-36(2,3)4)17-25-18-39-31-10-6-5-8-28(25)31/h5-16,18-20,26,39H,17,21H2,1-4H3,(H,41,44)/t26-/m0/s1.
What are the key properties of [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?
[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 90095211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).