1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone

C32H30N4O2 — CID 130278108

IUPAC1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone
SMILESCC(=O)C1(c2ccc(-c3cn([C@H](c4ccccn4)C4CC4)c4cc(-c5c(C)noc5C)cnc34)cc2)CC1
InChIInChI=1S/C32H30N4O2/c1-19-29(20(2)38-35-19)24-16-28-30(34-17-24)26(22-9-11-25(12-10-22)32(13-14-32)21(3)37)18-36(28)31(23-7-8-23)27-6-4-5-15-33-27/h4-6,9-12,15-18,23,31H,7-8,13-14H2,1-3H3/t31-/m0/s1
InChIKeyNZEQPLOPHKXUJG-HKBQPEDESA-N
MW502.62 g/mol
LogP6.99
Rot. Bonds7

About 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone

1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone (PubChem CID 130278108) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone
PubChem CID130278108
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone
SMILESCC(=O)C1(c2ccc(-c3cn([C@H](c4ccccn4)C4CC4)c4cc(-c5c(C)noc5C)cnc34)cc2)CC1
InChIInChI=1S/C32H30N4O2/c1-19-29(20(2)38-35-19)24-16-28-30(34-17-24)26(22-9-11-25(12-10-22)32(13-14-32)21(3)37)18-36(28)31(23-7-8-23)27-6-4-5-15-33-27/h4-6,9-12,15-18,23,31H,7-8,13-14H2,1-3H3/t31-/m0/s1
InChIKeyNZEQPLOPHKXUJG-HKBQPEDESA-N
XLogP6.99
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone with MolForge

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Related Compounds

methyl 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylate
CID 118059732
methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate
CID 118059738
4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060030
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
CID 118059817
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060012
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059912
2-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide
CID 170305570
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059512
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane
CID 160800614
3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 123241057
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone?
The IUPAC name of 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone (CID 130278108) is 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone?
The canonical SMILES for 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone is CC(=O)C1(c2ccc(-c3cn([C@H](c4ccccn4)C4CC4)c4cc(-c5c(C)noc5C)cnc34)cc2)CC1.
What is the InChIKey of 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone?
The InChIKey is NZEQPLOPHKXUJG-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30N4O2/c1-19-29(20(2)38-35-19)24-16-28-30(34-17-24)26(22-9-11-25(12-10-22)32(13-14-32)21(3)37)18-36(28)31(23-7-8-23)27-6-4-5-15-33-27/h4-6,9-12,15-18,23,31H,7-8,13-14H2,1-3H3/t31-/m0/s1.
What are the key properties of 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone?
1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone has a molecular weight of 502.62 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 130278108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).